2-[5-[[4-[[(2R)-1-[[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamothioylamino]phenyl]methyl]-4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid

C44H67N11O11S — CID 10306714

IUPAC2-[5-[[4-[[(2R)-1-[[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamothioylamino]phenyl]methyl]-4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESC[C@@H](NC(=S)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C44H67N11O11S/c1-28(41(64)51-35(7-3-5-17-46)42(65)52-36(23-30-10-14-33(56)15-11-30)43(66)50-34(40(47)63)6-2-4-16-45)48-44(67)49-31-12-8-29(9-13-31)22-32-24-54(26-38(59)60)19-18-53(25-37(57)58)20-21-55(32)27-39(61)62/h8-15,28,32,34-36,56H,2-7,16-27,45-46H2,1H3,(H2,47,63)(H,50,66)(H,51,64)(H,52,65)(H,57,58)(H,59,60)(H,61,62)(H2,48,49,67)/t28-,32?,34+,35+,36-/m1/s1
InChIKeyVRSQSCUQPVSGFX-TZAGICHRSA-N
MW958.15 g/mol
LogP-1.41
Rot. Bonds27

About 2-[5-[[4-[[(2R)-1-[[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamothioylamino]phenyl]methyl]-4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid

2-[5-[[4-[[(2R)-1-[[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamothioylamino]phenyl]methyl]-4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 10306714) has the molecular formula C44H67N11O11S and a molecular weight of 958.15 g/mol. Its IUPAC name is 2-[5-[[4-[[(2R)-1-[[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamothioylamino]phenyl]methyl]-4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[4-[[(2R)-1-[[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamothioylamino]phenyl]methyl]-4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
PubChem CID10306714
Molecular FormulaC44H67N11O11S
Molecular Weight958.15 g/mol
Exact Mass957.47
IUPAC Name2-[5-[[4-[[(2R)-1-[[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamothioylamino]phenyl]methyl]-4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
SMILESC[C@@H](NC(=S)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C44H67N11O11S/c1-28(41(64)51-35(7-3-5-17-46)42(65)52-36(23-30-10-14-33(56)15-11-30)43(66)50-34(40(47)63)6-2-4-16-45)48-44(67)49-31-12-8-29(9-13-31)22-32-24-54(26-38(59)60)19-18-53(25-37(57)58)20-21-55(32)27-39(61)62/h8-15,28,32,34-36,56H,2-7,16-27,45-46H2,1H3,(H2,47,63)(H,50,66)(H,51,64)(H,52,65)(H,57,58)(H,59,60)(H,61,62)(H2,48,49,67)/t28-,32?,34+,35+,36-/m1/s1
InChIKeyVRSQSCUQPVSGFX-TZAGICHRSA-N
XLogP-1.41
TPSA348.34 Ų
H-Bond Donors12
H-Bond Acceptors14
Rotatable Bonds27
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500958.15
LogP ≤ 5-1.41
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[5-[[4-[[(2R)-1-[[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamothioylamino]phenyl]methyl]-4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid with MolForge

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Related Compounds

2-[5-[[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-6-(dimethylamino)-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamothioylamino]phenyl]methyl]-4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 168917139
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
bis(2-[4,7-bis(carboxymethyl)-5-[[4-(ethylcarbamothioylamino)phenyl]methyl]-1,4,7-triazonan-1-yl]acetic acid);methane
CID 160633198
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-[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-[4,7,10-tris(carboxymethyl)-6-[[4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamothioylamino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 166501528
6-amino-2-[[4-oxo-6-phenyl-5-[[4-[[1,4,7-tris(carboxymethyl)-10-(2-methylpropyl)-1,4,7,10-tetrazacyclododec-2-yl]methyl]benzoyl]amino]hexanoyl]amino]hexanoic acid
CID 158193761
2-[4,10-bis(carboxymethyl)-7-(2,2-dihydroxyethyl)-6-[[4-(ethanethioylamino)phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 142509224
(2S)-2,6-diamino-N-[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]hexanamide
CID 10159199
2-[6-[[4-(aminocarbamothioylamino)phenyl]methyl]-4,7,10-tris(2-amino-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetamide
CID 167249273
2-[[5-amino-2-[2-(2,6-diaminohexanoylamino)propanoylamino]-5-oxopentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18302463
2-[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 18304705

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-[[(2R)-1-[[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamothioylamino]phenyl]methyl]-4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
The IUPAC name of 2-[5-[[4-[[(2R)-1-[[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamothioylamino]phenyl]methyl]-4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid (CID 10306714) is 2-[5-[[4-[[(2R)-1-[[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamothioylamino]phenyl]methyl]-4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[[4-[[(2R)-1-[[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamothioylamino]phenyl]methyl]-4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
The canonical SMILES for 2-[5-[[4-[[(2R)-1-[[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamothioylamino]phenyl]methyl]-4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid is C[C@@H](NC(=S)Nc1ccc(CC2CN(CC(=O)O)CCN(CC(=O)O)CCN2CC(=O)O)cc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCCN)C(N)=O.
What is the InChIKey of 2-[5-[[4-[[(2R)-1-[[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamothioylamino]phenyl]methyl]-4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
The InChIKey is VRSQSCUQPVSGFX-TZAGICHRSA-N. The full InChI is InChI=1S/C44H67N11O11S/c1-28(41(64)51-35(7-3-5-17-46)42(65)52-36(23-30-10-14-33(56)15-11-30)43(66)50-34(40(47)63)6-2-4-16-45)48-44(67)49-31-12-8-29(9-13-31)22-32-24-54(26-38(59)60)19-18-53(25-37(57)58)20-21-55(32)27-39(61)62/h8-15,28,32,34-36,56H,2-7,16-27,45-46H2,1H3,(H2,47,63)(H,50,66)(H,51,64)(H,52,65)(H,57,58)(H,59,60)(H,61,62)(H2,48,49,67)/t28-,32?,34+,35+,36-/m1/s1.
What are the key properties of 2-[5-[[4-[[(2R)-1-[[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamothioylamino]phenyl]methyl]-4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?
2-[5-[[4-[[(2R)-1-[[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamothioylamino]phenyl]methyl]-4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 958.15 g/mol, XLogP of -1.41, 27 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-[[(2R)-1-[[(2S)-6-amino-1-[[(2R)-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]carbamothioylamino]phenyl]methyl]-4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 10306714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).