(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(2-methoxyethylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(methylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid

C126H192N28O37S2 — CID 160652307

IUPAC(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(2-methoxyethylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(methylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid
SMILESCCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)N[C@H](CCC(=O)NC)C(=O)NCCCOCCOCCOCCCNC(=O)CCCOc2cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c3cn(C)c4cc(CNc5ncc[nH]5)ccc4c3=O)C(=O)O)c(C)c2)CC1.CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)N[C@H](CCC(=O)NCCOC)C(=O)NCCCOCCOCCOCCCNC(=O)CCCOc2cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c3cn(C)c4cc(CNc5ncc[nH]5)ccc4c3=O)C(=O)O)c(C)c2)CC1
InChIInChI=1S/C64H98N14O19S.C62H94N14O18S/c1-6-75-20-22-76(24-25-78(44-58(84)85)27-26-77(23-21-75)43-57(82)83)42-56(81)72-51(13-14-55(80)66-19-31-93-5)62(88)67-16-9-29-95-33-35-96-34-32-94-28-8-15-65-54(79)10-7-30-97-48-36-45(2)60(46(3)37-48)98(91,92)73-52(63(89)90)40-70-61(87)50-41-74(4)53-38-47(11-12-49(53)59(50)86)39-71-64-68-17-18-69-64;1-6-73-19-21-74(23-24-76(42-56(82)83)26-25-75(22-20-73)41-55(80)81)40-54(79)70-49(13-14-52(77)63-4)60(86)65-16-9-28-92-31-33-93-32-30-91-27-8-15-64-53(78)10-7-29-94-46-34-43(2)58(44(3)35-46)95(89,90)71-50(61(87)88)38-68-59(85)48-39-72(5)51-36-45(11-12-47(51)57(48)84)37-69-62-66-17-18-67-62/h11-12,17-18,36-38,41,51-52,73H,6-10,13-16,19-35,39-40,42-44H2,1-5H3,(H,65,79)(H,66,80)(H,67,88)(H,70,87)(H,72,81)(H,82,83)(H,84,85)(H,89,90)(H2,68,69,71);11-12,17-18,34-36,39,49-50,71H,6-10,13-16,19-33,37-38,40-42H2,1-5H3,(H,63,77)(H,64,78)(H,65,86)(H,68,85)(H,70,79)(H,80,81)(H,82,83)(H,87,88)(H2,66,67,69)/t51-,52+;49-,50+/m11/s1
InChIKeyRKOVRSIEWYCCAB-IRNXELLGSA-N
MW2755.21 g/mol
LogP-1.39
Rot. Bonds85

About (2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(2-methoxyethylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(methylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid

(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(2-methoxyethylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(methylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid (PubChem CID 160652307) has the molecular formula C126H192N28O37S2 and a molecular weight of 2755.21 g/mol. Its IUPAC name is (2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(2-methoxyethylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(methylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(2-methoxyethylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(methylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid
PubChem CID160652307
Molecular FormulaC126H192N28O37S2
Molecular Weight2755.21 g/mol
Exact Mass2753.34
IUPAC Name(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(2-methoxyethylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(methylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid
SMILESCCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)N[C@H](CCC(=O)NC)C(=O)NCCCOCCOCCOCCCNC(=O)CCCOc2cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c3cn(C)c4cc(CNc5ncc[nH]5)ccc4c3=O)C(=O)O)c(C)c2)CC1.CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)N[C@H](CCC(=O)NCCOC)C(=O)NCCCOCCOCCOCCCNC(=O)CCCOc2cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c3cn(C)c4cc(CNc5ncc[nH]5)ccc4c3=O)C(=O)O)c(C)c2)CC1
InChIInChI=1S/C64H98N14O19S.C62H94N14O18S/c1-6-75-20-22-76(24-25-78(44-58(84)85)27-26-77(23-21-75)43-57(82)83)42-56(81)72-51(13-14-55(80)66-19-31-93-5)62(88)67-16-9-29-95-33-35-96-34-32-94-28-8-15-65-54(79)10-7-30-97-48-36-45(2)60(46(3)37-48)98(91,92)73-52(63(89)90)40-70-61(87)50-41-74(4)53-38-47(11-12-49(53)59(50)86)39-71-64-68-17-18-69-64;1-6-73-19-21-74(23-24-76(42-56(82)83)26-25-75(22-20-73)41-55(80)81)40-54(79)70-49(13-14-52(77)63-4)60(86)65-16-9-28-92-31-33-93-32-30-91-27-8-15-64-53(78)10-7-29-94-46-34-43(2)58(44(3)35-46)95(89,90)71-50(61(87)88)38-68-59(85)48-39-72(5)51-36-45(11-12-47(51)57(48)84)37-69-62-66-17-18-67-62/h11-12,17-18,36-38,41,51-52,73H,6-10,13-16,19-35,39-40,42-44H2,1-5H3,(H,65,79)(H,66,80)(H,67,88)(H,70,87)(H,72,81)(H,82,83)(H,84,85)(H,89,90)(H2,68,69,71);11-12,17-18,34-36,39,49-50,71H,6-10,13-16,19-33,37-38,40-42H2,1-5H3,(H,63,77)(H,64,78)(H,65,86)(H,68,85)(H,70,79)(H,80,81)(H,82,83)(H,87,88)(H2,66,67,69)/t51-,52+;49-,50+/m11/s1
InChIKeyRKOVRSIEWYCCAB-IRNXELLGSA-N
XLogP-1.39
TPSA841.55 Ų
H-Bond Donors22
H-Bond Acceptors45
Rotatable Bonds85
Heavy Atoms193
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002755.21
LogP ≤ 5-1.39
H-Bond Donors ≤ 522
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

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

Analyze (2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(2-methoxyethylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(methylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(2-methoxyethylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(methylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(2-methoxyethylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(methylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid (CID 160652307) is (2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(2-methoxyethylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(methylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(2-methoxyethylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(methylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(2-methoxyethylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(methylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid is CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)N[C@H](CCC(=O)NC)C(=O)NCCCOCCOCCOCCCNC(=O)CCCOc2cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c3cn(C)c4cc(CNc5ncc[nH]5)ccc4c3=O)C(=O)O)c(C)c2)CC1.CCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)N[C@H](CCC(=O)NCCOC)C(=O)NCCCOCCOCCOCCCNC(=O)CCCOc2cc(C)c(S(=O)(=O)N[C@@H](CNC(=O)c3cn(C)c4cc(CNc5ncc[nH]5)ccc4c3=O)C(=O)O)c(C)c2)CC1.
What is the InChIKey of (2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(2-methoxyethylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(methylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid?
The InChIKey is RKOVRSIEWYCCAB-IRNXELLGSA-N. The full InChI is InChI=1S/C64H98N14O19S.C62H94N14O18S/c1-6-75-20-22-76(24-25-78(44-58(84)85)27-26-77(23-21-75)43-57(82)83)42-56(81)72-51(13-14-55(80)66-19-31-93-5)62(88)67-16-9-29-95-33-35-96-34-32-94-28-8-15-65-54(79)10-7-30-97-48-36-45(2)60(46(3)37-48)98(91,92)73-52(63(89)90)40-70-61(87)50-41-74(4)53-38-47(11-12-49(53)59(50)86)39-71-64-68-17-18-69-64;1-6-73-19-21-74(23-24-76(42-56(82)83)26-25-75(22-20-73)41-55(80)81)40-54(79)70-49(13-14-52(77)63-4)60(86)65-16-9-28-92-31-33-93-32-30-91-27-8-15-64-53(78)10-7-29-94-46-34-43(2)58(44(3)35-46)95(89,90)71-50(61(87)88)38-68-59(85)48-39-72(5)51-36-45(11-12-47(51)57(48)84)37-69-62-66-17-18-67-62/h11-12,17-18,36-38,41,51-52,73H,6-10,13-16,19-35,39-40,42-44H2,1-5H3,(H,65,79)(H,66,80)(H,67,88)(H,70,87)(H,72,81)(H,82,83)(H,84,85)(H,89,90)(H2,68,69,71);11-12,17-18,34-36,39,49-50,71H,6-10,13-16,19-33,37-38,40-42H2,1-5H3,(H,63,77)(H,64,78)(H,65,86)(H,68,85)(H,70,79)(H,80,81)(H,82,83)(H,87,88)(H2,66,67,69)/t51-,52+;49-,50+/m11/s1.
What are the key properties of (2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(2-methoxyethylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(methylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid?
(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(2-methoxyethylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(methylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid has a molecular weight of 2755.21 g/mol, XLogP of -1.39, 85 rotatable bonds, 22 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(2-methoxyethylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid;(2S)-2-[[4-[4-[3-[2-[2-[3-[[(2R)-2-[[2-[4,7-bis(carboxymethyl)-10-ethyl-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]-5-(methylamino)-5-oxopentanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-4-oxobutoxy]-2,6-dimethylphenyl]sulfonylamino]-3-[[7-[(1H-imidazol-2-ylamino)methyl]-1-methyl-4-oxoquinoline-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 160652307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).