(2S)-2-amino-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide

C27H51N9O7 — CID 175801063

IUPAC(2S)-2-amino-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C27H51N9O7/c1-5-14(3)21(36-27(43)22(15(4)6-2)35-24(40)16(29)10-11-19(30)37)26(42)34-18(13-20(31)38)25(41)33-17(23(32)39)9-7-8-12-28/h14-18,21-22H,5-13,28-29H2,1-4H3,(H2,30,37)(H2,31,38)(H2,32,39)(H,33,41)(H,34,42)(H,35,40)(H,36,43)/t14-,15-,16-,17-,18-,21-,22-/m0/s1
InChIKeyIAIWHBSDFJXDIA-LCDGHNAASA-N
MW613.76 g/mol
LogP-2.90
Rot. Bonds22

About (2S)-2-amino-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide

(2S)-2-amino-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide (PubChem CID 175801063) has the molecular formula C27H51N9O7 and a molecular weight of 613.76 g/mol. Its IUPAC name is (2S)-2-amino-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide
PubChem CID175801063
Molecular FormulaC27H51N9O7
Molecular Weight613.76 g/mol
Exact Mass613.39
IUPAC Name(2S)-2-amino-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(N)=O
InChIInChI=1S/C27H51N9O7/c1-5-14(3)21(36-27(43)22(15(4)6-2)35-24(40)16(29)10-11-19(30)37)26(42)34-18(13-20(31)38)25(41)33-17(23(32)39)9-7-8-12-28/h14-18,21-22H,5-13,28-29H2,1-4H3,(H2,30,37)(H2,31,38)(H2,32,39)(H,33,41)(H,34,42)(H,35,40)(H,36,43)/t14-,15-,16-,17-,18-,21-,22-/m0/s1
InChIKeyIAIWHBSDFJXDIA-LCDGHNAASA-N
XLogP-2.90
TPSA297.71 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.76
LogP ≤ 5-2.90
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2S)-2-amino-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide 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

4-amino-5-[[1-[[6-amino-1-[(3-amino-1-carboxy-3-oxopropyl)amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266247
(4S)-4-amino-5-[[(2S)-4-amino-1-[[(2S)-5-amino-1-[[(2S)-6-amino-1-[[(2S)-5-amino-1-[[(2S,3S)-1-[[(1S)-1-carboxyethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
CID 11158691
6-amino-2-[[2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
CID 18481346
6-amino-2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
CID 18303295
(2S,3S)-2-[[(2S)-6-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]hexanoyl]amino]-3-methylpentanoic acid
CID 145455139
2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 18480400
2-[[6-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]hexanoyl]amino]-3-methylpentanoic acid
CID 18220727
(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid
CID 138677865
(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 134825847
2-[[5-amino-2-[[2-(2,6-diaminohexanoylamino)-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18305995
6-amino-2-[[2-[[6-amino-2-[[6-amino-2-[(2-amino-4-carboxybutanoyl)amino]hexanoyl]amino]hexanoyl]amino]-3-methylpentanoyl]amino]hexanoic acid
CID 19870308
6-amino-2-[[4-carboxy-2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]butanoyl]amino]hexanoic acid
CID 22655781

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide?
The IUPAC name of (2S)-2-amino-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide (CID 175801063) is (2S)-2-amino-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide.
What is the SMILES notation for (2S)-2-amino-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide?
The canonical SMILES for (2S)-2-amino-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide is CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(N)=O)[C@@H](C)CC)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(N)=O.
What is the InChIKey of (2S)-2-amino-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide?
The InChIKey is IAIWHBSDFJXDIA-LCDGHNAASA-N. The full InChI is InChI=1S/C27H51N9O7/c1-5-14(3)21(36-27(43)22(15(4)6-2)35-24(40)16(29)10-11-19(30)37)26(42)34-18(13-20(31)38)25(41)33-17(23(32)39)9-7-8-12-28/h14-18,21-22H,5-13,28-29H2,1-4H3,(H2,30,37)(H2,31,38)(H2,32,39)(H,33,41)(H,34,42)(H,35,40)(H,36,43)/t14-,15-,16-,17-,18-,21-,22-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide?
(2S)-2-amino-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide has a molecular weight of 613.76 g/mol, XLogP of -2.90, 22 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(2S,3S)-1-[[(2S,3S)-1-[[(2S)-4-amino-1-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]pentanediamide is sourced from PubChem (CID 175801063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).