(2R)-6-amino-2-[[(4R)-4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-oxohexane-1-sulfonic acid;(2R)-2-[[(4R)-4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonic acid

C74H128N10O24S2 — CID 158420982

IUPAC(2R)-6-amino-2-[[(4R)-4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-oxohexane-1-sulfonic acid;(2R)-2-[[(4R)-4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonic acid
SMILESCC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN([C@H](CCC(=O)N[C@@H](CS(=O)(=O)O)C(=O)CCCN)C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN([C@H](CCC(=O)N[C@@H](CS(=O)(=O)O)C(=O)CCCNC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C41H67N5O13S.C33H61N5O11S/c1-39(2,3)57-35(49)26-44-20-21-45(27-36(50)58-40(4,5)6)23-25-46(24-22-44)32(37(51)59-41(7,8)9)17-18-34(48)43-31(29-60(53,54)55)33(47)16-13-19-42-38(52)56-28-30-14-11-10-12-15-30;1-31(2,3)47-28(41)21-36-15-16-37(22-29(42)48-32(4,5)6)18-20-38(19-17-36)25(30(43)49-33(7,8)9)12-13-27(40)35-24(23-50(44,45)46)26(39)11-10-14-34/h10-12,14-15,31-32H,13,16-29H2,1-9H3,(H,42,52)(H,43,48)(H,53,54,55);24-25H,10-23,34H2,1-9H3,(H,35,40)(H,44,45,46)/t31-,32+;24-,25+/m00/s1
InChIKeyHAMILJAPEZJXPX-GAZUEZJQSA-N
MW1606.02 g/mol
LogP3.49
Rot. Bonds35

About (2R)-6-amino-2-[[(4R)-4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-oxohexane-1-sulfonic acid;(2R)-2-[[(4R)-4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonic acid

(2R)-6-amino-2-[[(4R)-4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-oxohexane-1-sulfonic acid;(2R)-2-[[(4R)-4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonic acid (PubChem CID 158420982) has the molecular formula C74H128N10O24S2 and a molecular weight of 1606.02 g/mol. Its IUPAC name is (2R)-6-amino-2-[[(4R)-4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-oxohexane-1-sulfonic acid;(2R)-2-[[(4R)-4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonic acid.

Molecular Properties

Compound Name(2R)-6-amino-2-[[(4R)-4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-oxohexane-1-sulfonic acid;(2R)-2-[[(4R)-4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonic acid
PubChem CID158420982
Molecular FormulaC74H128N10O24S2
Molecular Weight1606.02 g/mol
Exact Mass1604.85
IUPAC Name(2R)-6-amino-2-[[(4R)-4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-oxohexane-1-sulfonic acid;(2R)-2-[[(4R)-4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonic acid
SMILESCC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN([C@H](CCC(=O)N[C@@H](CS(=O)(=O)O)C(=O)CCCN)C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN([C@H](CCC(=O)N[C@@H](CS(=O)(=O)O)C(=O)CCCNC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C41H67N5O13S.C33H61N5O11S/c1-39(2,3)57-35(49)26-44-20-21-45(27-36(50)58-40(4,5)6)23-25-46(24-22-44)32(37(51)59-41(7,8)9)17-18-34(48)43-31(29-60(53,54)55)33(47)16-13-19-42-38(52)56-28-30-14-11-10-12-15-30;1-31(2,3)47-28(41)21-36-15-16-37(22-29(42)48-32(4,5)6)18-20-38(19-17-36)25(30(43)49-33(7,8)9)12-13-27(40)35-24(23-50(44,45)46)26(39)11-10-14-34/h10-12,14-15,31-32H,13,16-29H2,1-9H3,(H,42,52)(H,43,48)(H,53,54,55);24-25H,10-23,34H2,1-9H3,(H,35,40)(H,44,45,46)/t31-,32+;24-,25+/m00/s1
InChIKeyHAMILJAPEZJXPX-GAZUEZJQSA-N
XLogP3.49
TPSA442.67 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds35
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001606.02
LogP ≤ 53.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (2R)-6-amino-2-[[(4R)-4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-oxohexane-1-sulfonic acid;(2R)-2-[[(4R)-4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonic acid with MolForge

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Related Compounds

2-[4,10-bis(carboxymethyl)-7-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 126600141
2-[[(4R)-5-[(2-methylpropan-2-yl)oxy]-4-[11-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,8,11-tetrazabicyclo[6.6.2]hexadecan-4-yl]-5-oxopentanoyl]amino]-3-sulfopropanoic acid
CID 144815075
tert-butyl 5-oxo-8-[(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]octanoate
CID 163728134
tert-butyl 5-oxo-5-[2-[(6-oxo-1-phenylmethoxypyridine-2-carbonyl)amino]ethylamino]-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]pentanoate
CID 157455780
tert-butyl (3S)-3-[[3-[[[2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]methyl]benzoyl]amino]-4,7-dioxo-7-[[(3S)-2-oxo-7-(phenylmethoxycarbonylamino)heptan-3-yl]amino]heptanoate
CID 165107255
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]carbamoylamino]pentanedioate;sulfane
CID 165064031
benzyl 12-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]dodecanoate
CID 168792985
(2R)-3-(2-aminoethylamino)-3-oxo-2-[[2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propane-1-sulfonic acid
CID 122581334
5-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-(phenylmethoxycarbonylamino)hexan-2-yl]amino]-5-oxopentanoic acid
CID 170690385
ditert-butyl (2S)-2-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxo-5-[[8-oxo-8-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenyl-1-[2-(phenylmethoxycarbonylamino)ethylamino]propan-2-yl]amino]-3-phenylpropan-2-yl]amino]octyl]amino]pentan-2-yl]carbamoylamino]pentanedioate
CID 169158828
tert-butyl (2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoate
CID 165151783
tert-butyl 6-amino-2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]hexanoate
CID 126600140

Frequently Asked Questions

What is the IUPAC name of (2R)-6-amino-2-[[(4R)-4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-oxohexane-1-sulfonic acid;(2R)-2-[[(4R)-4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonic acid?
The IUPAC name of (2R)-6-amino-2-[[(4R)-4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-oxohexane-1-sulfonic acid;(2R)-2-[[(4R)-4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonic acid (CID 158420982) is (2R)-6-amino-2-[[(4R)-4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-oxohexane-1-sulfonic acid;(2R)-2-[[(4R)-4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonic acid.
What is the SMILES notation for (2R)-6-amino-2-[[(4R)-4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-oxohexane-1-sulfonic acid;(2R)-2-[[(4R)-4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonic acid?
The canonical SMILES for (2R)-6-amino-2-[[(4R)-4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-oxohexane-1-sulfonic acid;(2R)-2-[[(4R)-4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonic acid is CC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN([C@H](CCC(=O)N[C@@H](CS(=O)(=O)O)C(=O)CCCN)C(=O)OC(C)(C)C)CC1.CC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN([C@H](CCC(=O)N[C@@H](CS(=O)(=O)O)C(=O)CCCNC(=O)OCc2ccccc2)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of (2R)-6-amino-2-[[(4R)-4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-oxohexane-1-sulfonic acid;(2R)-2-[[(4R)-4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonic acid?
The InChIKey is HAMILJAPEZJXPX-GAZUEZJQSA-N. The full InChI is InChI=1S/C41H67N5O13S.C33H61N5O11S/c1-39(2,3)57-35(49)26-44-20-21-45(27-36(50)58-40(4,5)6)23-25-46(24-22-44)32(37(51)59-41(7,8)9)17-18-34(48)43-31(29-60(53,54)55)33(47)16-13-19-42-38(52)56-28-30-14-11-10-12-15-30;1-31(2,3)47-28(41)21-36-15-16-37(22-29(42)48-32(4,5)6)18-20-38(19-17-36)25(30(43)49-33(7,8)9)12-13-27(40)35-24(23-50(44,45)46)26(39)11-10-14-34/h10-12,14-15,31-32H,13,16-29H2,1-9H3,(H,42,52)(H,43,48)(H,53,54,55);24-25H,10-23,34H2,1-9H3,(H,35,40)(H,44,45,46)/t31-,32+;24-,25+/m00/s1.
What are the key properties of (2R)-6-amino-2-[[(4R)-4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-oxohexane-1-sulfonic acid;(2R)-2-[[(4R)-4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonic acid?
(2R)-6-amino-2-[[(4R)-4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-oxohexane-1-sulfonic acid;(2R)-2-[[(4R)-4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonic acid has a molecular weight of 1606.02 g/mol, XLogP of 3.49, 35 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-amino-2-[[(4R)-4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-oxohexane-1-sulfonic acid;(2R)-2-[[(4R)-4-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-oxo-6-(phenylmethoxycarbonylamino)hexane-1-sulfonic acid is sourced from PubChem (CID 158420982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).