tetrakis(carbon dioxide);2-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]-6-[(4-(131I)iodobenzoyl)amino]hexanoic acid;2-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]-6-[(5-(125I)iodopyridine-3-carbonyl)amino]hexanoic acid;[5-[[5-carboxy-5-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]pentyl]carbamoyl]-3-pyridinyl](211At)astatine-211;(2S)-2-[5-[[4-[[1-carboxy-5-[(5-(131I)iodopyridine-3-carbonyl)amino]pentyl]amino]-4-oxobutanoyl]amino]pentoxycarbonylamino]pentanedioic acid

C113H159AtI3N19O46 — CID 158510467

IUPACtetrakis(carbon dioxide);2-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]-6-[(4-(131I)iodobenzoyl)amino]hexanoic acid;2-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]-6-[(5-(125I)iodopyridine-3-carbonyl)amino]hexanoic acid;[5-[[5-carboxy-5-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]pentyl]carbamoyl]-3-pyridinyl](211At)astatine-211;(2S)-2-[5-[[4-[[1-carboxy-5-[(5-(131I)iodopyridine-3-carbonyl)amino]pentyl]amino]-4-oxobutanoyl]amino]pentoxycarbonylamino]pentanedioic acid
SMILESC[C@H](CCC(=O)O)NC(=O)OCCCCCNC(=O)CCC(=O)NC(CCCCNC(=O)c1ccc([131I])cc1)C(=O)O.C[C@H](CCC(=O)O)NC(=O)OCCCCCNC(=O)CCC(=O)NC(CCCCNC(=O)c1cncc([125I])c1)C(=O)O.C[C@H](CCC(=O)O)NC(=O)OCCCCCNC(=O)CCC(=O)NC(CCCCNC(=O)c1cncc([211At])c1)C(=O)O.O=C(O)CC[C@H](NC(=O)OCCCCCNC(=O)CCC(=O)NC(CCCCNC(=O)c1cncc([131I])c1)C(=O)O)C(=O)O.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C28H41IN4O9.C27H40AtN5O9.C27H38IN5O11.C27H40IN5O9.4CO2/c1-19(8-15-25(36)37)32-28(41)42-18-6-2-4-16-30-23(34)13-14-24(35)33-22(27(39)40)7-3-5-17-31-26(38)20-9-11-21(29)12-10-20;1-18(8-11-24(36)37)32-27(41)42-14-6-2-4-12-30-22(34)9-10-23(35)33-21(26(39)40)7-3-5-13-31-25(38)19-15-20(28)17-29-16-19;28-18-14-17(15-29-16-18)24(38)31-12-4-2-6-19(25(39)40)32-22(35)9-8-21(34)30-11-3-1-5-13-44-27(43)33-20(26(41)42)7-10-23(36)37;1-18(8-11-24(36)37)32-27(41)42-14-6-2-4-12-30-22(34)9-10-23(35)33-21(26(39)40)7-3-5-13-31-25(38)19-15-20(28)17-29-16-19;4*2-1-3/h9-12,19,22H,2-8,13-18H2,1H3,(H,30,34)(H,31,38)(H,32,41)(H,33,35)(H,36,37)(H,39,40);15-18,21H,2-14H2,1H3,(H,30,34)(H,31,38)(H,32,41)(H,33,35)(H,36,37)(H,39,40);14-16,19-20H,1-13H2,(H,30,34)(H,31,38)(H,32,35)(H,33,43)(H,36,37)(H,39,40)(H,41,42);15-18,21H,2-14H2,1H3,(H,30,34)(H,31,38)(H,32,41)(H,33,35)(H,36,37)(H,39,40);;;;/t19-,22?;18-,21?;19?,20-;18-,21?;;;;/m1101..../s1/i29+4;28+1;28+4;28-2;;;;
InChIKeyHKZIYGPRKJSLDA-KSJPNQDTSA-N
MW3117.31 g/mol
LogP4.71
Rot. Bonds85

About tetrakis(carbon dioxide);2-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]-6-[(4-(131I)iodobenzoyl)amino]hexanoic acid;2-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]-6-[(5-(125I)iodopyridine-3-carbonyl)amino]hexanoic acid;[5-[[5-carboxy-5-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]pentyl]carbamoyl]-3-pyridinyl](211At)astatine-211;(2S)-2-[5-[[4-[[1-carboxy-5-[(5-(131I)iodopyridine-3-carbonyl)amino]pentyl]amino]-4-oxobutanoyl]amino]pentoxycarbonylamino]pentanedioic acid

tetrakis(carbon dioxide);2-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]-6-[(4-(131I)iodobenzoyl)amino]hexanoic acid;2-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]-6-[(5-(125I)iodopyridine-3-carbonyl)amino]hexanoic acid;[5-[[5-carboxy-5-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]pentyl]carbamoyl]-3-pyridinyl](211At)astatine-211;(2S)-2-[5-[[4-[[1-carboxy-5-[(5-(131I)iodopyridine-3-carbonyl)amino]pentyl]amino]-4-oxobutanoyl]amino]pentoxycarbonylamino]pentanedioic acid (PubChem CID 158510467) has the molecular formula C113H159AtI3N19O46 and a molecular weight of 3117.31 g/mol. Its IUPAC name is tetrakis(carbon dioxide);2-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]-6-[(4-(131I)iodobenzoyl)amino]hexanoic acid;2-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]-6-[(5-(125I)iodopyridine-3-carbonyl)amino]hexanoic acid;[5-[[5-carboxy-5-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]pentyl]carbamoyl]-3-pyridinyl](211At)astatine-211;(2S)-2-[5-[[4-[[1-carboxy-5-[(5-(131I)iodopyridine-3-carbonyl)amino]pentyl]amino]-4-oxobutanoyl]amino]pentoxycarbonylamino]pentanedioic acid.

Molecular Properties

Compound Nametetrakis(carbon dioxide);2-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]-6-[(4-(131I)iodobenzoyl)amino]hexanoic acid;2-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]-6-[(5-(125I)iodopyridine-3-carbonyl)amino]hexanoic acid;[5-[[5-carboxy-5-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]pentyl]carbamoyl]-3-pyridinyl](211At)astatine-211;(2S)-2-[5-[[4-[[1-carboxy-5-[(5-(131I)iodopyridine-3-carbonyl)amino]pentyl]amino]-4-oxobutanoyl]amino]pentoxycarbonylamino]pentanedioic acid
PubChem CID158510467
Molecular FormulaC113H159AtI3N19O46
Molecular Weight3117.31 g/mol
Exact Mass3115.77
IUPAC Nametetrakis(carbon dioxide);2-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]-6-[(4-(131I)iodobenzoyl)amino]hexanoic acid;2-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]-6-[(5-(125I)iodopyridine-3-carbonyl)amino]hexanoic acid;[5-[[5-carboxy-5-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]pentyl]carbamoyl]-3-pyridinyl](211At)astatine-211;(2S)-2-[5-[[4-[[1-carboxy-5-[(5-(131I)iodopyridine-3-carbonyl)amino]pentyl]amino]-4-oxobutanoyl]amino]pentoxycarbonylamino]pentanedioic acid
SMILESC[C@H](CCC(=O)O)NC(=O)OCCCCCNC(=O)CCC(=O)NC(CCCCNC(=O)c1ccc([131I])cc1)C(=O)O.C[C@H](CCC(=O)O)NC(=O)OCCCCCNC(=O)CCC(=O)NC(CCCCNC(=O)c1cncc([125I])c1)C(=O)O.C[C@H](CCC(=O)O)NC(=O)OCCCCCNC(=O)CCC(=O)NC(CCCCNC(=O)c1cncc([211At])c1)C(=O)O.O=C(O)CC[C@H](NC(=O)OCCCCCNC(=O)CCC(=O)NC(CCCCNC(=O)c1cncc([131I])c1)C(=O)O)C(=O)O.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C28H41IN4O9.C27H40AtN5O9.C27H38IN5O11.C27H40IN5O9.4CO2/c1-19(8-15-25(36)37)32-28(41)42-18-6-2-4-16-30-23(34)13-14-24(35)33-22(27(39)40)7-3-5-17-31-26(38)20-9-11-21(29)12-10-20;1-18(8-11-24(36)37)32-27(41)42-14-6-2-4-12-30-22(34)9-10-23(35)33-21(26(39)40)7-3-5-13-31-25(38)19-15-20(28)17-29-16-19;28-18-14-17(15-29-16-18)24(38)31-12-4-2-6-19(25(39)40)32-22(35)9-8-21(34)30-11-3-1-5-13-44-27(43)33-20(26(41)42)7-10-23(36)37;1-18(8-11-24(36)37)32-27(41)42-14-6-2-4-12-30-22(34)9-10-23(35)33-21(26(39)40)7-3-5-13-31-25(38)19-15-20(28)17-29-16-19;4*2-1-3/h9-12,19,22H,2-8,13-18H2,1H3,(H,30,34)(H,31,38)(H,32,41)(H,33,35)(H,36,37)(H,39,40);15-18,21H,2-14H2,1H3,(H,30,34)(H,31,38)(H,32,41)(H,33,35)(H,36,37)(H,39,40);14-16,19-20H,1-13H2,(H,30,34)(H,31,38)(H,32,35)(H,33,43)(H,36,37)(H,39,40)(H,41,42);15-18,21H,2-14H2,1H3,(H,30,34)(H,31,38)(H,32,41)(H,33,35)(H,36,37)(H,39,40);;;;/t19-,22?;18-,21?;19?,20-;18-,21?;;;;/m1101..../s1/i29+4;28+1;28+4;28-2;;;;
InChIKeyHKZIYGPRKJSLDA-KSJPNQDTSA-N
XLogP4.71
TPSA1013.45 Ų
H-Bond Donors25
H-Bond Acceptors40
Rotatable Bonds85
Heavy Atoms182
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003117.31
LogP ≤ 54.71
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1040

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tetrakis(carbon dioxide);2-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]-6-[(4-(131I)iodobenzoyl)amino]hexanoic acid;2-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]-6-[(5-(125I)iodopyridine-3-carbonyl)amino]hexanoic acid;[5-[[5-carboxy-5-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]pentyl]carbamoyl]-3-pyridinyl](211At)astatine-211;(2S)-2-[5-[[4-[[1-carboxy-5-[(5-(131I)iodopyridine-3-carbonyl)amino]pentyl]amino]-4-oxobutanoyl]amino]pentoxycarbonylamino]pentanedioic acid with MolForge

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Related Compounds

[5-[[5-carboxy-5-[[8-[5-[[(1S)-1-carboxybutyl]carbamoyloxy]pentylamino]-8-oxooctanoyl]amino]pentyl]carbamoyl]-3-pyridinyl](211At)astatine-211
CID 158711298
octakis(carbon dioxide);[3-[5-[[4-[5-[[(1S)-1-carboxybutyl]carbamoylamino]pentylamino]-4-oxobutanoyl]amino]pentylcarbamoyl]-5-[(diaminomethylideneamino)methyl]phenyl](211At)astatine-211;(2S)-2-[5-[[4-[5-[[3-[(diaminomethylideneamino)methyl]-5-(125I)iodobenzoyl]amino]pentylamino]-4-oxobutanoyl]amino]pentylcarbamoylamino]pentanoic acid;(2S)-2-[5-[[4-[5-[[3-[(diaminomethylideneamino)methyl]-5-(131I)iodobenzoyl]amino]pentylamino]-4-oxobutanoyl]amino]pentylcarbamoylamino]pentanoic acid;(2S)-2-[5-[[4-[5-[(5-(131I)iodopyridine-3-carbonyl)amino]pentylamino]-4-oxobutanoyl]amino]pentylcarbamoylamino]pentanoic acid;methane
CID 176525304
(2R)-2-[5-[[4-oxo-4-[5-[(5-tributylstannylpyridine-3-carbonyl)amino]pentylamino]butanoyl]amino]pentylcarbamoylamino]pentanedioic acid
CID 154599866
(2S)-2-[[1-carboxy-5-[[8-[[1-carboxy-5-[[4-[(diaminomethylideneamino)methyl]benzoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 145300751
(2S)-2-[[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[6-[6-[(4-fluorobenzoyl)amino]hexanoylamino]hexanoylamino]butanoyl]amino]butoxy]-hydroxyphosphoryl]amino]pentanedioic acid
CID 86295664
(2S)-2-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoyloxy]pentanedioic acid
CID 145069158
5-[2-[2-[2-[[1-amino-6-[(4-aminobenzoyl)amino]-1-oxohexan-2-yl]amino]-2-oxoethoxy]ethoxy]ethylamino]-2-(4-carboxybutanoylamino)-5-oxopentanoic acid
CID 90278425
(2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[[4-[(diaminomethylideneamino)methyl]-3-methylbenzoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;(2S)-2-[[(1S)-1-carboxy-5-[[4-[(diaminomethylideneamino)methyl]-3-methylbenzoyl]amino]pentyl]carbamoylamino]pentanedioic acid;molecular hydrogen
CID 163863832
2-[[1-carboxy-5-[(6-methylpyridine-3-carbonyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 90695533
(2S)-6-[[(4S)-4-carboxy-4-(phenylmethoxycarbonylamino)butanoyl]amino]-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 102295934
(4S)-4-[[(1S)-1-carboxy-5-[(4-methylbenzoyl)amino]pentyl]carbamoylamino]-5-oxohexanoic acid
CID 163560118
(2S)-2-[[(4S)-4-carboxy-4-[8-[(4-nitrobenzoyl)amino]octanoylamino]butanoyl]amino]butanedioic acid
CID 11678417

Frequently Asked Questions

What is the IUPAC name of tetrakis(carbon dioxide);2-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]-6-[(4-(131I)iodobenzoyl)amino]hexanoic acid;2-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]-6-[(5-(125I)iodopyridine-3-carbonyl)amino]hexanoic acid;[5-[[5-carboxy-5-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]pentyl]carbamoyl]-3-pyridinyl](211At)astatine-211;(2S)-2-[5-[[4-[[1-carboxy-5-[(5-(131I)iodopyridine-3-carbonyl)amino]pentyl]amino]-4-oxobutanoyl]amino]pentoxycarbonylamino]pentanedioic acid?
The IUPAC name of tetrakis(carbon dioxide);2-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]-6-[(4-(131I)iodobenzoyl)amino]hexanoic acid;2-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]-6-[(5-(125I)iodopyridine-3-carbonyl)amino]hexanoic acid;[5-[[5-carboxy-5-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]pentyl]carbamoyl]-3-pyridinyl](211At)astatine-211;(2S)-2-[5-[[4-[[1-carboxy-5-[(5-(131I)iodopyridine-3-carbonyl)amino]pentyl]amino]-4-oxobutanoyl]amino]pentoxycarbonylamino]pentanedioic acid (CID 158510467) is tetrakis(carbon dioxide);2-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]-6-[(4-(131I)iodobenzoyl)amino]hexanoic acid;2-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]-6-[(5-(125I)iodopyridine-3-carbonyl)amino]hexanoic acid;[5-[[5-carboxy-5-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]pentyl]carbamoyl]-3-pyridinyl](211At)astatine-211;(2S)-2-[5-[[4-[[1-carboxy-5-[(5-(131I)iodopyridine-3-carbonyl)amino]pentyl]amino]-4-oxobutanoyl]amino]pentoxycarbonylamino]pentanedioic acid.
What is the SMILES notation for tetrakis(carbon dioxide);2-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]-6-[(4-(131I)iodobenzoyl)amino]hexanoic acid;2-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]-6-[(5-(125I)iodopyridine-3-carbonyl)amino]hexanoic acid;[5-[[5-carboxy-5-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]pentyl]carbamoyl]-3-pyridinyl](211At)astatine-211;(2S)-2-[5-[[4-[[1-carboxy-5-[(5-(131I)iodopyridine-3-carbonyl)amino]pentyl]amino]-4-oxobutanoyl]amino]pentoxycarbonylamino]pentanedioic acid?
The canonical SMILES for tetrakis(carbon dioxide);2-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]-6-[(4-(131I)iodobenzoyl)amino]hexanoic acid;2-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]-6-[(5-(125I)iodopyridine-3-carbonyl)amino]hexanoic acid;[5-[[5-carboxy-5-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]pentyl]carbamoyl]-3-pyridinyl](211At)astatine-211;(2S)-2-[5-[[4-[[1-carboxy-5-[(5-(131I)iodopyridine-3-carbonyl)amino]pentyl]amino]-4-oxobutanoyl]amino]pentoxycarbonylamino]pentanedioic acid is C[C@H](CCC(=O)O)NC(=O)OCCCCCNC(=O)CCC(=O)NC(CCCCNC(=O)c1ccc([131I])cc1)C(=O)O.C[C@H](CCC(=O)O)NC(=O)OCCCCCNC(=O)CCC(=O)NC(CCCCNC(=O)c1cncc([125I])c1)C(=O)O.C[C@H](CCC(=O)O)NC(=O)OCCCCCNC(=O)CCC(=O)NC(CCCCNC(=O)c1cncc([211At])c1)C(=O)O.O=C(O)CC[C@H](NC(=O)OCCCCCNC(=O)CCC(=O)NC(CCCCNC(=O)c1cncc([131I])c1)C(=O)O)C(=O)O.O=C=O.O=C=O.O=C=O.O=C=O.
What is the InChIKey of tetrakis(carbon dioxide);2-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]-6-[(4-(131I)iodobenzoyl)amino]hexanoic acid;2-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]-6-[(5-(125I)iodopyridine-3-carbonyl)amino]hexanoic acid;[5-[[5-carboxy-5-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]pentyl]carbamoyl]-3-pyridinyl](211At)astatine-211;(2S)-2-[5-[[4-[[1-carboxy-5-[(5-(131I)iodopyridine-3-carbonyl)amino]pentyl]amino]-4-oxobutanoyl]amino]pentoxycarbonylamino]pentanedioic acid?
The InChIKey is HKZIYGPRKJSLDA-KSJPNQDTSA-N. The full InChI is InChI=1S/C28H41IN4O9.C27H40AtN5O9.C27H38IN5O11.C27H40IN5O9.4CO2/c1-19(8-15-25(36)37)32-28(41)42-18-6-2-4-16-30-23(34)13-14-24(35)33-22(27(39)40)7-3-5-17-31-26(38)20-9-11-21(29)12-10-20;1-18(8-11-24(36)37)32-27(41)42-14-6-2-4-12-30-22(34)9-10-23(35)33-21(26(39)40)7-3-5-13-31-25(38)19-15-20(28)17-29-16-19;28-18-14-17(15-29-16-18)24(38)31-12-4-2-6-19(25(39)40)32-22(35)9-8-21(34)30-11-3-1-5-13-44-27(43)33-20(26(41)42)7-10-23(36)37;1-18(8-11-24(36)37)32-27(41)42-14-6-2-4-12-30-22(34)9-10-23(35)33-21(26(39)40)7-3-5-13-31-25(38)19-15-20(28)17-29-16-19;4*2-1-3/h9-12,19,22H,2-8,13-18H2,1H3,(H,30,34)(H,31,38)(H,32,41)(H,33,35)(H,36,37)(H,39,40);15-18,21H,2-14H2,1H3,(H,30,34)(H,31,38)(H,32,41)(H,33,35)(H,36,37)(H,39,40);14-16,19-20H,1-13H2,(H,30,34)(H,31,38)(H,32,35)(H,33,43)(H,36,37)(H,39,40)(H,41,42);15-18,21H,2-14H2,1H3,(H,30,34)(H,31,38)(H,32,41)(H,33,35)(H,36,37)(H,39,40);;;;/t19-,22?;18-,21?;19?,20-;18-,21?;;;;/m1101..../s1/i29+4;28+1;28+4;28-2;;;;.
What are the key properties of tetrakis(carbon dioxide);2-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]-6-[(4-(131I)iodobenzoyl)amino]hexanoic acid;2-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]-6-[(5-(125I)iodopyridine-3-carbonyl)amino]hexanoic acid;[5-[[5-carboxy-5-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]pentyl]carbamoyl]-3-pyridinyl](211At)astatine-211;(2S)-2-[5-[[4-[[1-carboxy-5-[(5-(131I)iodopyridine-3-carbonyl)amino]pentyl]amino]-4-oxobutanoyl]amino]pentoxycarbonylamino]pentanedioic acid?
tetrakis(carbon dioxide);2-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]-6-[(4-(131I)iodobenzoyl)amino]hexanoic acid;2-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]-6-[(5-(125I)iodopyridine-3-carbonyl)amino]hexanoic acid;[5-[[5-carboxy-5-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]pentyl]carbamoyl]-3-pyridinyl](211At)astatine-211;(2S)-2-[5-[[4-[[1-carboxy-5-[(5-(131I)iodopyridine-3-carbonyl)amino]pentyl]amino]-4-oxobutanoyl]amino]pentoxycarbonylamino]pentanedioic acid has a molecular weight of 3117.31 g/mol, XLogP of 4.71, 85 rotatable bonds, 25 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(carbon dioxide);2-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]-6-[(4-(131I)iodobenzoyl)amino]hexanoic acid;2-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]-6-[(5-(125I)iodopyridine-3-carbonyl)amino]hexanoic acid;[5-[[5-carboxy-5-[[4-[5-[[(2R)-4-carboxybutan-2-yl]carbamoyloxy]pentylamino]-4-oxobutanoyl]amino]pentyl]carbamoyl]-3-pyridinyl](211At)astatine-211;(2S)-2-[5-[[4-[[1-carboxy-5-[(5-(131I)iodopyridine-3-carbonyl)amino]pentyl]amino]-4-oxobutanoyl]amino]pentoxycarbonylamino]pentanedioic acid is sourced from PubChem (CID 158510467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).