(2S)-6-[[4-(ethanethioylamino)phenyl]carbamothioylamino]-2-[[(5S)-7-methylsulfanyl-4-oxo-5-[[2-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7-triazacyclododec-1-yl]ethylamino]acetyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]heptanoyl]amino]hexanoic acid

C52H76N10O12S3 — CID 165095175

IUPAC(2S)-6-[[4-(ethanethioylamino)phenyl]carbamothioylamino]-2-[[(5S)-7-methylsulfanyl-4-oxo-5-[[2-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7-triazacyclododec-1-yl]ethylamino]acetyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]heptanoyl]amino]hexanoic acid
SMILESCSCC[C@H](NC(=O)c1cccc2c1CCN(C(=O)CNCCN1CCC(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C2)C(=O)CCC(=O)N[C@@H](CCCCNC(=S)Nc1ccc(NC(C)=S)cc1)C(=O)O
InChIInChI=1S/C52H76N10O12S3/c1-35(75)55-38-9-11-39(12-10-38)56-52(76)54-19-4-3-8-43(51(73)74)57-45(64)14-13-44(63)42(18-29-77-2)58-50(72)41-7-5-6-37-32-62(23-17-40(37)41)46(65)31-53-20-24-59-21-15-36(30-47(66)67)16-22-60(33-48(68)69)27-28-61(26-25-59)34-49(70)71/h5-7,9-12,36,42-43,53H,3-4,8,13-34H2,1-2H3,(H,55,75)(H,57,64)(H,58,72)(H,66,67)(H,68,69)(H,70,71)(H,73,74)(H2,54,56,76)/t36?,42-,43-/m0/s1
InChIKeyAYTRYEVBFXUPTR-REQIFBQKSA-N
MW1129.44 g/mol
LogP2.81
Rot. Bonds29

About (2S)-6-[[4-(ethanethioylamino)phenyl]carbamothioylamino]-2-[[(5S)-7-methylsulfanyl-4-oxo-5-[[2-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7-triazacyclododec-1-yl]ethylamino]acetyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]heptanoyl]amino]hexanoic acid

(2S)-6-[[4-(ethanethioylamino)phenyl]carbamothioylamino]-2-[[(5S)-7-methylsulfanyl-4-oxo-5-[[2-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7-triazacyclododec-1-yl]ethylamino]acetyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]heptanoyl]amino]hexanoic acid (PubChem CID 165095175) has the molecular formula C52H76N10O12S3 and a molecular weight of 1129.44 g/mol. Its IUPAC name is (2S)-6-[[4-(ethanethioylamino)phenyl]carbamothioylamino]-2-[[(5S)-7-methylsulfanyl-4-oxo-5-[[2-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7-triazacyclododec-1-yl]ethylamino]acetyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]heptanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[[4-(ethanethioylamino)phenyl]carbamothioylamino]-2-[[(5S)-7-methylsulfanyl-4-oxo-5-[[2-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7-triazacyclododec-1-yl]ethylamino]acetyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]heptanoyl]amino]hexanoic acid
PubChem CID165095175
Molecular FormulaC52H76N10O12S3
Molecular Weight1129.44 g/mol
Exact Mass1128.48
IUPAC Name(2S)-6-[[4-(ethanethioylamino)phenyl]carbamothioylamino]-2-[[(5S)-7-methylsulfanyl-4-oxo-5-[[2-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7-triazacyclododec-1-yl]ethylamino]acetyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]heptanoyl]amino]hexanoic acid
SMILESCSCC[C@H](NC(=O)c1cccc2c1CCN(C(=O)CNCCN1CCC(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C2)C(=O)CCC(=O)N[C@@H](CCCCNC(=S)Nc1ccc(NC(C)=S)cc1)C(=O)O
InChIInChI=1S/C52H76N10O12S3/c1-35(75)55-38-9-11-39(12-10-38)56-52(76)54-19-4-3-8-43(51(73)74)57-45(64)14-13-44(63)42(18-29-77-2)58-50(72)41-7-5-6-37-32-62(23-17-40(37)41)46(65)31-53-20-24-59-21-15-36(30-47(66)67)16-22-60(33-48(68)69)27-28-61(26-25-59)34-49(70)71/h5-7,9-12,36,42-43,53H,3-4,8,13-34H2,1-2H3,(H,55,75)(H,57,64)(H,58,72)(H,66,67)(H,68,69)(H,70,71)(H,73,74)(H2,54,56,76)/t36?,42-,43-/m0/s1
InChIKeyAYTRYEVBFXUPTR-REQIFBQKSA-N
XLogP2.81
TPSA302.62 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds29
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001129.44
LogP ≤ 52.81
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (2S)-6-[[4-(ethanethioylamino)phenyl]carbamothioylamino]-2-[[(5S)-7-methylsulfanyl-4-oxo-5-[[2-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7-triazacyclododec-1-yl]ethylamino]acetyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]heptanoyl]amino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-6-amino-2-[[2-[[(2S)-4-methylsulfanyl-2-[[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]butanoyl]amino]acetyl]amino]hexanoic acid
CID 154642450
2-[4,7-bis(carboxymethyl)-10-[2-[[4-[[(3S,6S,7S)-6-[[5-[4-(ethanethioylamino)phenyl]-4-sulfanylidenepentyl]carbamoyl]-7-methyl-1-methylsulfanyl-4-oxononan-3-yl]carbamoylamino]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;gadolinium
CID 164991097
(2R)-6-(2,5-dioxopyrrol-1-yl)-2-[2-oxo-3-[[2-[[4-[[1,4,7,10-tetrakis(carboxymethyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]phenyl]carbamothioyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]propyl]hexanoic acid;gadolinium
CID 164999080
(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
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-[[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
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
(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-[[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
(2S)-6-[(4-isothiocyanatophenyl)carbamothioylamino]-2-[[2-[[3-[[[2-[2-[2-[2-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]methyl]benzoyl]amino]acetyl]amino]hexanoic acid
CID 164714546
(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
6-[[8-(butylamino)-8-oxooctanoyl]amino]-2-[[3-phenyl-2-[[2-[4-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]butanoylamino]acetyl]amino]propanoyl]amino]hexanoic acid
CID 174308157

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[4-(ethanethioylamino)phenyl]carbamothioylamino]-2-[[(5S)-7-methylsulfanyl-4-oxo-5-[[2-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7-triazacyclododec-1-yl]ethylamino]acetyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]heptanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-[[4-(ethanethioylamino)phenyl]carbamothioylamino]-2-[[(5S)-7-methylsulfanyl-4-oxo-5-[[2-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7-triazacyclododec-1-yl]ethylamino]acetyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]heptanoyl]amino]hexanoic acid (CID 165095175) is (2S)-6-[[4-(ethanethioylamino)phenyl]carbamothioylamino]-2-[[(5S)-7-methylsulfanyl-4-oxo-5-[[2-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7-triazacyclododec-1-yl]ethylamino]acetyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]heptanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-[[4-(ethanethioylamino)phenyl]carbamothioylamino]-2-[[(5S)-7-methylsulfanyl-4-oxo-5-[[2-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7-triazacyclododec-1-yl]ethylamino]acetyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]heptanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-[[4-(ethanethioylamino)phenyl]carbamothioylamino]-2-[[(5S)-7-methylsulfanyl-4-oxo-5-[[2-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7-triazacyclododec-1-yl]ethylamino]acetyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]heptanoyl]amino]hexanoic acid is CSCC[C@H](NC(=O)c1cccc2c1CCN(C(=O)CNCCN1CCC(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1)C2)C(=O)CCC(=O)N[C@@H](CCCCNC(=S)Nc1ccc(NC(C)=S)cc1)C(=O)O.
What is the InChIKey of (2S)-6-[[4-(ethanethioylamino)phenyl]carbamothioylamino]-2-[[(5S)-7-methylsulfanyl-4-oxo-5-[[2-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7-triazacyclododec-1-yl]ethylamino]acetyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]heptanoyl]amino]hexanoic acid?
The InChIKey is AYTRYEVBFXUPTR-REQIFBQKSA-N. The full InChI is InChI=1S/C52H76N10O12S3/c1-35(75)55-38-9-11-39(12-10-38)56-52(76)54-19-4-3-8-43(51(73)74)57-45(64)14-13-44(63)42(18-29-77-2)58-50(72)41-7-5-6-37-32-62(23-17-40(37)41)46(65)31-53-20-24-59-21-15-36(30-47(66)67)16-22-60(33-48(68)69)27-28-61(26-25-59)34-49(70)71/h5-7,9-12,36,42-43,53H,3-4,8,13-34H2,1-2H3,(H,55,75)(H,57,64)(H,58,72)(H,66,67)(H,68,69)(H,70,71)(H,73,74)(H2,54,56,76)/t36?,42-,43-/m0/s1.
What are the key properties of (2S)-6-[[4-(ethanethioylamino)phenyl]carbamothioylamino]-2-[[(5S)-7-methylsulfanyl-4-oxo-5-[[2-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7-triazacyclododec-1-yl]ethylamino]acetyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]heptanoyl]amino]hexanoic acid?
(2S)-6-[[4-(ethanethioylamino)phenyl]carbamothioylamino]-2-[[(5S)-7-methylsulfanyl-4-oxo-5-[[2-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7-triazacyclododec-1-yl]ethylamino]acetyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]heptanoyl]amino]hexanoic acid has a molecular weight of 1129.44 g/mol, XLogP of 2.81, 29 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[[4-(ethanethioylamino)phenyl]carbamothioylamino]-2-[[(5S)-7-methylsulfanyl-4-oxo-5-[[2-[2-[2-[4,7,10-tris(carboxymethyl)-1,4,7-triazacyclododec-1-yl]ethylamino]acetyl]-3,4-dihydro-1H-isoquinoline-5-carbonyl]amino]heptanoyl]amino]hexanoic acid is sourced from PubChem (CID 165095175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).