(2S)-6-amino-2-[[8-[[(1S)-5-amino-1-carboxypentyl]amino]-7-[[(2S)-3-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]-2-[[(2S)-3-carboxy-2-[[(2S)-5-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-8-oxooctanoyl]amino]hexanoic acid

C48H76N12O21 — CID 58753135

IUPAC(2S)-6-amino-2-[[8-[[(1S)-5-amino-1-carboxypentyl]amino]-7-[[(2S)-3-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]-2-[[(2S)-3-carboxy-2-[[(2S)-5-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-8-oxooctanoyl]amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)C(CCCCC(NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCO)NC(=O)[C@@H]1CCC(=O)N1)C(=O)O
InChIInChI=1S/C48H76N12O21/c49-19-5-3-10-30(47(78)79)57-39(70)24(54-45(76)32(22-37(66)67)59-41(72)26(12-7-21-61)53-42(73)27-13-16-34(62)51-27)8-1-2-9-25(40(71)58-31(48(80)81)11-4-6-20-50)55-46(77)33(23-38(68)69)60-44(75)29(15-18-36(64)65)56-43(74)28-14-17-35(63)52-28/h24-33,61H,1-23,49-50H2,(H,51,62)(H,52,63)(H,53,73)(H,54,76)(H,55,77)(H,56,74)(H,57,70)(H,58,71)(H,59,72)(H,60,75)(H,64,65)(H,66,67)(H,68,69)(H,78,79)(H,80,81)/t24?,25?,26-,27-,28-,29-,30-,31-,32-,33-/m0/s1
InChIKeyPSEVMNQSSYZTCK-LLTMQCJISA-N
MW1157.20 g/mol
LogP-6.00
Rot. Bonds41

About (2S)-6-amino-2-[[8-[[(1S)-5-amino-1-carboxypentyl]amino]-7-[[(2S)-3-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]-2-[[(2S)-3-carboxy-2-[[(2S)-5-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-8-oxooctanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[8-[[(1S)-5-amino-1-carboxypentyl]amino]-7-[[(2S)-3-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]-2-[[(2S)-3-carboxy-2-[[(2S)-5-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-8-oxooctanoyl]amino]hexanoic acid (PubChem CID 58753135) has the molecular formula C48H76N12O21 and a molecular weight of 1157.20 g/mol. Its IUPAC name is (2S)-6-amino-2-[[8-[[(1S)-5-amino-1-carboxypentyl]amino]-7-[[(2S)-3-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]-2-[[(2S)-3-carboxy-2-[[(2S)-5-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-8-oxooctanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-[[8-[[(1S)-5-amino-1-carboxypentyl]amino]-7-[[(2S)-3-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]-2-[[(2S)-3-carboxy-2-[[(2S)-5-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-8-oxooctanoyl]amino]hexanoic acid
PubChem CID58753135
Molecular FormulaC48H76N12O21
Molecular Weight1157.20 g/mol
Exact Mass1156.52
IUPAC Name(2S)-6-amino-2-[[8-[[(1S)-5-amino-1-carboxypentyl]amino]-7-[[(2S)-3-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]-2-[[(2S)-3-carboxy-2-[[(2S)-5-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-8-oxooctanoyl]amino]hexanoic acid
SMILESNCCCC[C@H](NC(=O)C(CCCCC(NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCO)NC(=O)[C@@H]1CCC(=O)N1)C(=O)O
InChIInChI=1S/C48H76N12O21/c49-19-5-3-10-30(47(78)79)57-39(70)24(54-45(76)32(22-37(66)67)59-41(72)26(12-7-21-61)53-42(73)27-13-16-34(62)51-27)8-1-2-9-25(40(71)58-31(48(80)81)11-4-6-20-50)55-46(77)33(23-38(68)69)60-44(75)29(15-18-36(64)65)56-43(74)28-14-17-35(63)52-28/h24-33,61H,1-23,49-50H2,(H,51,62)(H,52,63)(H,53,73)(H,54,76)(H,55,77)(H,56,74)(H,57,70)(H,58,71)(H,59,72)(H,60,75)(H,64,65)(H,66,67)(H,68,69)(H,78,79)(H,80,81)/t24?,25?,26-,27-,28-,29-,30-,31-,32-,33-/m0/s1
InChIKeyPSEVMNQSSYZTCK-LLTMQCJISA-N
XLogP-6.00
TPSA549.77 Ų
H-Bond Donors18
H-Bond Acceptors18
Rotatable Bonds41
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001157.20
LogP ≤ 5-6.00
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze (2S)-6-amino-2-[[8-[[(1S)-5-amino-1-carboxypentyl]amino]-7-[[(2S)-3-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]-2-[[(2S)-3-carboxy-2-[[(2S)-5-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-8-oxooctanoyl]amino]hexanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S,7S)-2,7-bis[[(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]hexanoyl]amino]-8-[[(1S)-1,2-dicarboxyethyl]amino]-8-oxooctanoyl]amino]butanedioic acid
CID 10606274
(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanedioic acid
CID 70530537
5-amino-2-[[5-amino-5-oxo-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoyl]amino]-5-oxopentanoic acid
CID 75097643
N-(1,6-diamino-1-oxohexan-2-yl)-5-oxopyrrolidine-2-carboxamide
CID 71339039
(2S)-6-amino-2-[[(2S)-3-carboxy-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoic acid
CID 145457418
5-[[(2S)-1-carboxy-3-oxopropan-2-yl]amino]-5-oxo-4-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid
CID 57255275
(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 131715220
6-amino-2-[[2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 22697062
6-amino-2-[[3-(1H-indol-3-yl)-2-[(5-oxopyrrolidine-2-carbonyl)amino]propanoyl]amino]hexanoic acid
CID 91746362
2-[[2-[[6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 18489136
(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]hexanoic acid
CID 175753232
(2S)-6-amino-2-[[(2S)-4-carboxy-2-[[(2S)-4-methylsulfanyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]butanoyl]amino]hexanoic acid
CID 42601904

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[8-[[(1S)-5-amino-1-carboxypentyl]amino]-7-[[(2S)-3-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]-2-[[(2S)-3-carboxy-2-[[(2S)-5-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-8-oxooctanoyl]amino]hexanoic acid?
The IUPAC name of (2S)-6-amino-2-[[8-[[(1S)-5-amino-1-carboxypentyl]amino]-7-[[(2S)-3-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]-2-[[(2S)-3-carboxy-2-[[(2S)-5-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-8-oxooctanoyl]amino]hexanoic acid (CID 58753135) is (2S)-6-amino-2-[[8-[[(1S)-5-amino-1-carboxypentyl]amino]-7-[[(2S)-3-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]-2-[[(2S)-3-carboxy-2-[[(2S)-5-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-8-oxooctanoyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-[[8-[[(1S)-5-amino-1-carboxypentyl]amino]-7-[[(2S)-3-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]-2-[[(2S)-3-carboxy-2-[[(2S)-5-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-8-oxooctanoyl]amino]hexanoic acid?
The canonical SMILES for (2S)-6-amino-2-[[8-[[(1S)-5-amino-1-carboxypentyl]amino]-7-[[(2S)-3-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]-2-[[(2S)-3-carboxy-2-[[(2S)-5-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-8-oxooctanoyl]amino]hexanoic acid is NCCCC[C@H](NC(=O)C(CCCCC(NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@@H](CCCCN)C(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCO)NC(=O)[C@@H]1CCC(=O)N1)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-[[8-[[(1S)-5-amino-1-carboxypentyl]amino]-7-[[(2S)-3-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]-2-[[(2S)-3-carboxy-2-[[(2S)-5-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-8-oxooctanoyl]amino]hexanoic acid?
The InChIKey is PSEVMNQSSYZTCK-LLTMQCJISA-N. The full InChI is InChI=1S/C48H76N12O21/c49-19-5-3-10-30(47(78)79)57-39(70)24(54-45(76)32(22-37(66)67)59-41(72)26(12-7-21-61)53-42(73)27-13-16-34(62)51-27)8-1-2-9-25(40(71)58-31(48(80)81)11-4-6-20-50)55-46(77)33(23-38(68)69)60-44(75)29(15-18-36(64)65)56-43(74)28-14-17-35(63)52-28/h24-33,61H,1-23,49-50H2,(H,51,62)(H,52,63)(H,53,73)(H,54,76)(H,55,77)(H,56,74)(H,57,70)(H,58,71)(H,59,72)(H,60,75)(H,64,65)(H,66,67)(H,68,69)(H,78,79)(H,80,81)/t24?,25?,26-,27-,28-,29-,30-,31-,32-,33-/m0/s1.
What are the key properties of (2S)-6-amino-2-[[8-[[(1S)-5-amino-1-carboxypentyl]amino]-7-[[(2S)-3-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]-2-[[(2S)-3-carboxy-2-[[(2S)-5-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-8-oxooctanoyl]amino]hexanoic acid?
(2S)-6-amino-2-[[8-[[(1S)-5-amino-1-carboxypentyl]amino]-7-[[(2S)-3-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]-2-[[(2S)-3-carboxy-2-[[(2S)-5-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-8-oxooctanoyl]amino]hexanoic acid has a molecular weight of 1157.20 g/mol, XLogP of -6.00, 41 rotatable bonds, 18 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-[[8-[[(1S)-5-amino-1-carboxypentyl]amino]-7-[[(2S)-3-carboxy-2-[[(2S)-4-carboxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]butanoyl]amino]propanoyl]amino]-2-[[(2S)-3-carboxy-2-[[(2S)-5-hydroxy-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]amino]propanoyl]amino]-8-oxooctanoyl]amino]hexanoic acid is sourced from PubChem (CID 58753135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).