(2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[[3-phenyl-2-[[3-phenyl-2-[[3-phenyl-2-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

C73H98N12O20S — CID 89029155

IUPAC(2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[[3-phenyl-2-[[3-phenyl-2-[[3-phenyl-2-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCCC(=O)NC(CCCCNC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=S)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C73H98N12O20S/c86-60(74-34-16-14-25-55(70(101)102)80-72(105)81-56(71(103)104)32-33-62(88)89)26-12-1-2-13-27-61(87)77-54(69(99)100)24-15-17-35-75-66(96)57(41-48-18-6-3-7-19-48)78-67(97)58(42-49-20-8-4-9-21-49)79-68(98)59(43-50-22-10-5-11-23-50)82-73(106)76-52-30-28-51(29-31-52)40-53-44-84(46-64(92)93)37-36-83(45-63(90)91)38-39-85(53)47-65(94)95/h3-11,18-23,28-31,53-59H,1-2,12-17,24-27,32-47H2,(H,74,86)(H,75,96)(H,77,87)(H,78,97)(H,79,98)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,99,100)(H,101,102)(H,103,104)(H2,76,82,106)(H2,80,81,105)/t53?,54?,55-,56-,57?,58?,59?/m0/s1
InChIKeyMIHFRICGHTYSTD-OJAMLKLUSA-N
MW1495.72 g/mol
LogP2.68
Rot. Bonds47

About (2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[[3-phenyl-2-[[3-phenyl-2-[[3-phenyl-2-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[[3-phenyl-2-[[3-phenyl-2-[[3-phenyl-2-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 89029155) has the molecular formula C73H98N12O20S and a molecular weight of 1495.72 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[[3-phenyl-2-[[3-phenyl-2-[[3-phenyl-2-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[[3-phenyl-2-[[3-phenyl-2-[[3-phenyl-2-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
PubChem CID89029155
Molecular FormulaC73H98N12O20S
Molecular Weight1495.72 g/mol
Exact Mass1494.67
IUPAC Name(2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[[3-phenyl-2-[[3-phenyl-2-[[3-phenyl-2-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCCC(=O)NC(CCCCNC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=S)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1)C(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C73H98N12O20S/c86-60(74-34-16-14-25-55(70(101)102)80-72(105)81-56(71(103)104)32-33-62(88)89)26-12-1-2-13-27-61(87)77-54(69(99)100)24-15-17-35-75-66(96)57(41-48-18-6-3-7-19-48)78-67(97)58(42-49-20-8-4-9-21-49)79-68(98)59(43-50-22-10-5-11-23-50)82-73(106)76-52-30-28-51(29-31-52)40-53-44-84(46-64(92)93)37-36-83(45-63(90)91)38-39-85(53)47-65(94)95/h3-11,18-23,28-31,53-59H,1-2,12-17,24-27,32-47H2,(H,74,86)(H,75,96)(H,77,87)(H,78,97)(H,79,98)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,99,100)(H,101,102)(H,103,104)(H2,76,82,106)(H2,80,81,105)/t53?,54?,55-,56-,57?,58?,59?/m0/s1
InChIKeyMIHFRICGHTYSTD-OJAMLKLUSA-N
XLogP2.68
TPSA481.51 Ų
H-Bond Donors16
H-Bond Acceptors17
Rotatable Bonds47
Heavy Atoms106
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001495.72
LogP ≤ 52.68
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[[3-phenyl-2-[[3-phenyl-2-[[3-phenyl-2-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[[1-carboxy-5-[[8-[[1-carboxy-5-[[3-phenyl-2-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 91020384
2-[[8-[[(5S)-5-carboxy-5-[[(2R)-4-carboxybutan-2-yl]carbamoylamino]pentyl]amino]-8-oxooctanoyl]amino]-8-oxo-10-phenyl-9-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]decanoic acid
CID 167684672
(2S)-2-[[(1S)-1-carboxy-5-[[(2S)-3-(4-fluorophenyl)-2-[6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexanoylamino]propanoyl]amino]pentyl]carbamoylamino]pentanedioic acid;lutetium(3+)
CID 71493945
(2S)-2-[[(1S)-1-carboxy-5-[8-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid;lutetium(3+)
CID 71494107
(2S)-2-[[(1S)-1-carboxy-5-[[8-oxo-8-[[1-oxo-1-phenylmethoxy-6-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]octanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 58038768
(2S)-2-[[(1S)-5-[[8-[[5-[[4-[[4,7-bis(carboxymethyl)-1-(2-oxoethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]-6-oxo-6-phenylmethoxyhexyl]amino]-8-oxooctanoyl]amino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 89029153
2-[[1-carboxy-5-[8-[[2-[[2-[[2-[4-[2-[[1-[[1-[[8-[[5-carboxy-5-(1,3-dicarboxypropylcarbamoylamino)pentyl]amino]-8-oxooctyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 176590270
2-[[1-carboxy-5-[[8-[[5-carboxy-5-[[3-phenyl-2-[[3-phenyl-2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]propanoyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 75236794
2-[[1-carboxy-5-[[4-oxo-4-[2-[[4-[[1,4,7,10-tetrakis(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]ethylamino]butanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 123796444
2-[[(2S)-2-carboxy-6-[[8-[[(1S)-1-carboxy-5-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]pentyl]amino]-8-hydroxyoctanoyl]amino]hexan-2-yl]carbamoylamino]pentanedioic acid
CID 163717836
(2S)-6-[[(2R)-2-benzyl-9-[[4-[[1,10-bis(carboxymethyl)-4,7-diethyl-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]-4-oxononanoyl]amino]-2-(3-carboxypropylcarbamoylamino)hexanoic acid;carbon dioxide;lutetium
CID 162301414
2-[[5-[[3-[(Z)-2-amino-1-[[2-[[1-[[1-carboxy-5-[[2-(4-iodophenyl)acetyl]amino]pentyl]amino]-1-oxo-6-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioylamino]hexan-2-yl]amino]-2-oxoethyl]amino]ethenyl]phenyl]carbamoylamino]-1-carboxypentyl]carbamoylamino]pentanedioic acid
CID 137418090

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[[3-phenyl-2-[[3-phenyl-2-[[3-phenyl-2-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[[3-phenyl-2-[[3-phenyl-2-[[3-phenyl-2-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 89029155) is (2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[[3-phenyl-2-[[3-phenyl-2-[[3-phenyl-2-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[[3-phenyl-2-[[3-phenyl-2-[[3-phenyl-2-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[[3-phenyl-2-[[3-phenyl-2-[[3-phenyl-2-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)N[C@@H](CCCCNC(=O)CCCCCCC(=O)NC(CCCCNC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc1ccccc1)NC(=S)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1)C(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[[3-phenyl-2-[[3-phenyl-2-[[3-phenyl-2-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is MIHFRICGHTYSTD-OJAMLKLUSA-N. The full InChI is InChI=1S/C73H98N12O20S/c86-60(74-34-16-14-25-55(70(101)102)80-72(105)81-56(71(103)104)32-33-62(88)89)26-12-1-2-13-27-61(87)77-54(69(99)100)24-15-17-35-75-66(96)57(41-48-18-6-3-7-19-48)78-67(97)58(42-49-20-8-4-9-21-49)79-68(98)59(43-50-22-10-5-11-23-50)82-73(106)76-52-30-28-51(29-31-52)40-53-44-84(46-64(92)93)37-36-83(45-63(90)91)38-39-85(53)47-65(94)95/h3-11,18-23,28-31,53-59H,1-2,12-17,24-27,32-47H2,(H,74,86)(H,75,96)(H,77,87)(H,78,97)(H,79,98)(H,88,89)(H,90,91)(H,92,93)(H,94,95)(H,99,100)(H,101,102)(H,103,104)(H2,76,82,106)(H2,80,81,105)/t53?,54?,55-,56-,57?,58?,59?/m0/s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[[3-phenyl-2-[[3-phenyl-2-[[3-phenyl-2-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[[3-phenyl-2-[[3-phenyl-2-[[3-phenyl-2-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 1495.72 g/mol, XLogP of 2.68, 47 rotatable bonds, 16 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxy-5-[[8-[[1-carboxy-5-[[3-phenyl-2-[[3-phenyl-2-[[3-phenyl-2-[[4-[[1,4,7-tris(carboxymethyl)-1,4,7-triazonan-2-yl]methyl]phenyl]carbamothioylamino]propanoyl]amino]propanoyl]amino]propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 89029155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).