(4S)-5-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[2-[[(2S)-6-azido-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]butanoyl]amino]hexanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid

C40H67N15O17 — CID 122204304

IUPAC(4S)-5-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[2-[[(2S)-6-azido-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]butanoyl]amino]hexanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
SMILES[N-]=[N+]=NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCCN)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O
InChIInChI=1S/C40H67N15O17/c41-14-4-1-7-21(43)34(66)54-27(18-33(64)65)40(72)53-25(11-13-31(60)61)38(70)51-23(9-3-6-16-48-55-45)36(68)47-20-29(57)49-26(17-32(62)63)39(71)52-24(10-12-30(58)59)37(69)50-22(8-2-5-15-42)35(67)46-19-28(44)56/h21-27H,1-20,41-43H2,(H2,44,56)(H,46,67)(H,47,68)(H,49,57)(H,50,69)(H,51,70)(H,52,71)(H,53,72)(H,54,66)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/t21-,22-,23-,24-,25-,26-,27-/m0/s1
InChIKeyNYLNWQJWFLOGNM-DUJSLOSMSA-N
MW1030.06 g/mol
LogP-5.64
Rot. Bonds40

About (4S)-5-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[2-[[(2S)-6-azido-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]butanoyl]amino]hexanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[2-[[(2S)-6-azido-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]butanoyl]amino]hexanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid (PubChem CID 122204304) has the molecular formula C40H67N15O17 and a molecular weight of 1030.06 g/mol. Its IUPAC name is (4S)-5-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[2-[[(2S)-6-azido-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]butanoyl]amino]hexanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[2-[[(2S)-6-azido-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]butanoyl]amino]hexanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
PubChem CID122204304
Molecular FormulaC40H67N15O17
Molecular Weight1030.06 g/mol
Exact Mass1029.48
IUPAC Name(4S)-5-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[2-[[(2S)-6-azido-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]butanoyl]amino]hexanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
SMILES[N-]=[N+]=NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCCN)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O
InChIInChI=1S/C40H67N15O17/c41-14-4-1-7-21(43)34(66)54-27(18-33(64)65)40(72)53-25(11-13-31(60)61)38(70)51-23(9-3-6-16-48-55-45)36(68)47-20-29(57)49-26(17-32(62)63)39(71)52-24(10-12-30(58)59)37(69)50-22(8-2-5-15-42)35(67)46-19-28(44)56/h21-27H,1-20,41-43H2,(H2,44,56)(H,46,67)(H,47,68)(H,49,57)(H,50,69)(H,51,70)(H,52,71)(H,53,72)(H,54,66)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/t21-,22-,23-,24-,25-,26-,27-/m0/s1
InChIKeyNYLNWQJWFLOGNM-DUJSLOSMSA-N
XLogP-5.64
TPSA551.91 Ų
H-Bond Donors16
H-Bond Acceptors17
Rotatable Bonds40
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001030.06
LogP ≤ 5-5.64
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Analyze (4S)-5-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[2-[[(2S)-6-azido-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]butanoyl]amino]hexanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[[4-carboxy-2-(2,6-diaminohexanoylamino)butanoyl]amino]acetyl]amino]butanedioic acid
CID 18304437
2-[[4-carboxy-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]butanoyl]amino]butanedioic acid
CID 18305183
5-amino-2-[[2-[[3-carboxy-2-(2,6-diaminohexanoylamino)propanoyl]amino]acetyl]amino]-5-oxopentanoic acid
CID 18303647
2-[[6-amino-2-[[4-amino-2-[[6-amino-2-[[2-(2,6-diaminohexanoylamino)acetyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]butanedioic acid
CID 21259855
(4S)-4-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-5-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-5-oxopentanoic acid
CID 86279385
(2S)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 10191619
4-amino-5-[[4-amino-1-[[6-amino-1-(carboxymethylamino)-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18263479
5-[[1-(carboxymethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-(2,6-diaminohexanoylamino)-5-oxopentanoic acid
CID 18304325
3-[[6-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]hexanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18244957
6-amino-2-[[2-[[5-amino-2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]hexanoic acid
CID 18243056
3-[[2-[[2-[[5-amino-2-(2,6-diaminohexanoylamino)-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 14441828
4-amino-2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 18481297

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[2-[[(2S)-6-azido-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]butanoyl]amino]hexanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[2-[[(2S)-6-azido-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]butanoyl]amino]hexanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid (CID 122204304) is (4S)-5-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[2-[[(2S)-6-azido-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]butanoyl]amino]hexanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[2-[[(2S)-6-azido-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]butanoyl]amino]hexanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[2-[[(2S)-6-azido-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]butanoyl]amino]hexanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid is [N-]=[N+]=NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)CCCCN)C(=O)NCC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(N)=O.
What is the InChIKey of (4S)-5-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[2-[[(2S)-6-azido-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]butanoyl]amino]hexanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid?
The InChIKey is NYLNWQJWFLOGNM-DUJSLOSMSA-N. The full InChI is InChI=1S/C40H67N15O17/c41-14-4-1-7-21(43)34(66)54-27(18-33(64)65)40(72)53-25(11-13-31(60)61)38(70)51-23(9-3-6-16-48-55-45)36(68)47-20-29(57)49-26(17-32(62)63)39(71)52-24(10-12-30(58)59)37(69)50-22(8-2-5-15-42)35(67)46-19-28(44)56/h21-27H,1-20,41-43H2,(H2,44,56)(H,46,67)(H,47,68)(H,49,57)(H,50,69)(H,51,70)(H,52,71)(H,53,72)(H,54,66)(H,58,59)(H,60,61)(H,62,63)(H,64,65)/t21-,22-,23-,24-,25-,26-,27-/m0/s1.
What are the key properties of (4S)-5-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[2-[[(2S)-6-azido-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]butanoyl]amino]hexanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid?
(4S)-5-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[2-[[(2S)-6-azido-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]butanoyl]amino]hexanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid has a molecular weight of 1030.06 g/mol, XLogP of -5.64, 40 rotatable bonds, 16 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[(2S)-6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]amino]-4-[[(2S)-2-[[2-[[(2S)-6-azido-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]butanoyl]amino]hexanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 122204304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).