(2S)-2-[[(5S)-5-carboxy-5-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[(4-iodobenzoyl)amino]butanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

C38H47IN6O15 — CID 155235906

IUPAC(2S)-2-[[(5S)-5-carboxy-5-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[(4-iodobenzoyl)amino]butanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C38H47IN6O15/c39-23-11-9-22(10-12-23)32(52)41-24(13-16-29(46)47)33(53)42-25(14-17-30(48)49)34(54)44-28(20-21-6-2-1-3-7-21)35(55)43-26(36(56)57)8-4-5-19-40-38(60)45-27(37(58)59)15-18-31(50)51/h1-3,6-7,9-12,24-28H,4-5,8,13-20H2,(H,41,52)(H,42,53)(H,43,55)(H,44,54)(H,46,47)(H,48,49)(H,50,51)(H,56,57)(H,58,59)(H2,40,45,60)/t24-,25-,26-,27-,28-/m0/s1
InChIKeyFXWGDAQJBVWUNR-XLIKFSOKSA-N
MW954.72 g/mol
LogP0.69
Rot. Bonds27

About (2S)-2-[[(5S)-5-carboxy-5-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[(4-iodobenzoyl)amino]butanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid

(2S)-2-[[(5S)-5-carboxy-5-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[(4-iodobenzoyl)amino]butanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (PubChem CID 155235906) has the molecular formula C38H47IN6O15 and a molecular weight of 954.72 g/mol. Its IUPAC name is (2S)-2-[[(5S)-5-carboxy-5-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[(4-iodobenzoyl)amino]butanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(5S)-5-carboxy-5-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[(4-iodobenzoyl)amino]butanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
PubChem CID155235906
Molecular FormulaC38H47IN6O15
Molecular Weight954.72 g/mol
Exact Mass954.21
IUPAC Name(2S)-2-[[(5S)-5-carboxy-5-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[(4-iodobenzoyl)amino]butanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
SMILESO=C(O)CC[C@H](NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O
InChIInChI=1S/C38H47IN6O15/c39-23-11-9-22(10-12-23)32(52)41-24(13-16-29(46)47)33(53)42-25(14-17-30(48)49)34(54)44-28(20-21-6-2-1-3-7-21)35(55)43-26(36(56)57)8-4-5-19-40-38(60)45-27(37(58)59)15-18-31(50)51/h1-3,6-7,9-12,24-28H,4-5,8,13-20H2,(H,41,52)(H,42,53)(H,43,55)(H,44,54)(H,46,47)(H,48,49)(H,50,51)(H,56,57)(H,58,59)(H2,40,45,60)/t24-,25-,26-,27-,28-/m0/s1
InChIKeyFXWGDAQJBVWUNR-XLIKFSOKSA-N
XLogP0.69
TPSA344.03 Ų
H-Bond Donors11
H-Bond Acceptors10
Rotatable Bonds27
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500954.72
LogP ≤ 50.69
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(5S)-5-carboxy-5-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[(4-iodobenzoyl)amino]butanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid with MolForge

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Related Compounds

(2S)-2-[[(1S)-1-carboxybutyl]carbamoylamino]-6-[[(2S)-2-[[(2S)-4-carboxy-2-[(4-iodobenzoyl)amino]butanoyl]amino]-3-phenylpropanoyl]amino]hexanoic acid
CID 165002399
2-[[5-carboxy-5-[(4-fluorobenzoyl)amino]pentyl]carbamoylamino]pentanedioic acid
CID 67178458
2-[[1-carboxy-5-[8-[[2-[[2-[5-(methylamino)pentanoylamino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]octanoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 146505753
(2S)-2-[[(1S)-1-carboxy-5-[(3-iodophenyl)methylcarbamoylamino]pentyl]carbamoylamino]pentanedioic acid
CID 24953446
(2S)-2-[[(1S)-1-carboxy-5-[[8-[[(5R)-5-carboxy-5-[[(2S)-2-[[(2S)-4-carboxy-2-[(6-fluoropyridine-3-carbonyl)amino]butanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentyl]amino]-8-oxooctanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 177043189
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 22697886
(4S)-5-oxo-4-[(4-phenylbenzoyl)amino]-5-(4-phenylbutylamino)pentanoic acid
CID 67332259
(2R)-2-[(2-acetamido-3-phenylpropanoyl)amino]pentanedioic acid
CID 173435460
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-[[2-[[4-[[[3-carboxy-2-[[4-carboxy-2-[(6-(18F)fluoropyridine-3-carbonyl)amino]butanoyl]amino]propanoyl]amino]methyl]benzoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid
CID 135208978
(2S)-2-[[(1S)-1-carboxy-4-[[8-[[(2S)-1-[[(2S)-1-(ethylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-8-oxooctyl]amino]-4-oxobutyl]carbamoylamino]pentanedioic acid
CID 121462279
2-[[1-carboxy-5-(phenylcarbamoylamino)pentyl]carbamoylamino]pentanedioic acid
CID 69004487

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(5S)-5-carboxy-5-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[(4-iodobenzoyl)amino]butanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(5S)-5-carboxy-5-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[(4-iodobenzoyl)amino]butanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid (CID 155235906) is (2S)-2-[[(5S)-5-carboxy-5-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[(4-iodobenzoyl)amino]butanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(5S)-5-carboxy-5-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[(4-iodobenzoyl)amino]butanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(5S)-5-carboxy-5-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[(4-iodobenzoyl)amino]butanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is O=C(O)CC[C@H](NC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(I)cc1)C(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(5S)-5-carboxy-5-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[(4-iodobenzoyl)amino]butanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
The InChIKey is FXWGDAQJBVWUNR-XLIKFSOKSA-N. The full InChI is InChI=1S/C38H47IN6O15/c39-23-11-9-22(10-12-23)32(52)41-24(13-16-29(46)47)33(53)42-25(14-17-30(48)49)34(54)44-28(20-21-6-2-1-3-7-21)35(55)43-26(36(56)57)8-4-5-19-40-38(60)45-27(37(58)59)15-18-31(50)51/h1-3,6-7,9-12,24-28H,4-5,8,13-20H2,(H,41,52)(H,42,53)(H,43,55)(H,44,54)(H,46,47)(H,48,49)(H,50,51)(H,56,57)(H,58,59)(H2,40,45,60)/t24-,25-,26-,27-,28-/m0/s1.
What are the key properties of (2S)-2-[[(5S)-5-carboxy-5-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[(4-iodobenzoyl)amino]butanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid?
(2S)-2-[[(5S)-5-carboxy-5-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[(4-iodobenzoyl)amino]butanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid has a molecular weight of 954.72 g/mol, XLogP of 0.69, 27 rotatable bonds, 11 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(5S)-5-carboxy-5-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-4-carboxy-2-[(4-iodobenzoyl)amino]butanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]pentyl]carbamoylamino]pentanedioic acid is sourced from PubChem (CID 155235906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).