(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]-methylamino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]-methylamino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

C40H63N11O12 — CID 10033654

IUPAC(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]-methylamino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]-methylamino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C40H63N11O12/c1-8-21(4)33(37(59)48-26(40(62)63)14-20(2)3)49-36(58)28(18-31(44)54)50(6)38(60)22(5)46-32(55)19-45-35(57)27(17-30(43)53)51(7)39(61)25(15-23-12-10-9-11-13-23)47-34(56)24(41)16-29(42)52/h9-13,20-22,24-28,33H,8,14-19,41H2,1-7H3,(H2,42,52)(H2,43,53)(H2,44,54)(H,45,57)(H,46,55)(H,47,56)(H,48,59)(H,49,58)(H,62,63)/t21-,22-,24-,25-,26-,27-,28-,33-/m0/s1
InChIKeyWATUITMXIXSVLS-CTXHLUFSSA-N
MW890.01 g/mol
LogP-3.91
Rot. Bonds27

About (2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]-methylamino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]-methylamino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]-methylamino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]-methylamino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (PubChem CID 10033654) has the molecular formula C40H63N11O12 and a molecular weight of 890.01 g/mol. Its IUPAC name is (2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]-methylamino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]-methylamino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]-methylamino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]-methylamino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
PubChem CID10033654
Molecular FormulaC40H63N11O12
Molecular Weight890.01 g/mol
Exact Mass889.47
IUPAC Name(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]-methylamino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]-methylamino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O
InChIInChI=1S/C40H63N11O12/c1-8-21(4)33(37(59)48-26(40(62)63)14-20(2)3)49-36(58)28(18-31(44)54)50(6)38(60)22(5)46-32(55)19-45-35(57)27(17-30(43)53)51(7)39(61)25(15-23-12-10-9-11-13-23)47-34(56)24(41)16-29(42)52/h9-13,20-22,24-28,33H,8,14-19,41H2,1-7H3,(H2,42,52)(H2,43,53)(H2,44,54)(H,45,57)(H,46,55)(H,47,56)(H,48,59)(H,49,58)(H,62,63)/t21-,22-,24-,25-,26-,27-,28-,33-/m0/s1
InChIKeyWATUITMXIXSVLS-CTXHLUFSSA-N
XLogP-3.91
TPSA378.71 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds27
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500890.01
LogP ≤ 5-3.91
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Analyze (2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]-methylamino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]-methylamino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic 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

(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 71472030
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoic acid
CID 22655943
(2S,3S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]propanoyl]amino]-3-methylpentanoic acid
CID 10146001
(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 44512785
(2S)-2-[[(2S)-5-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-4-carboxy-2-[[2-[[(2S)-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 11216971
3-amino-4-[[2-[[1-[(1-carboxy-2-phenylethyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutanoic acid
CID 18249490
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 22656340
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 146026997
(2R)-2-[[2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 44624297
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 22659870
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
CID 134824730
2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18219234

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]-methylamino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]-methylamino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]-methylamino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]-methylamino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid (CID 10033654) is (2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]-methylamino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]-methylamino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]-methylamino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]-methylamino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]-methylamino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]-methylamino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](C)NC(=O)CNC(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]-methylamino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]-methylamino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
The InChIKey is WATUITMXIXSVLS-CTXHLUFSSA-N. The full InChI is InChI=1S/C40H63N11O12/c1-8-21(4)33(37(59)48-26(40(62)63)14-20(2)3)49-36(58)28(18-31(44)54)50(6)38(60)22(5)46-32(55)19-45-35(57)27(17-30(43)53)51(7)39(61)25(15-23-12-10-9-11-13-23)47-34(56)24(41)16-29(42)52/h9-13,20-22,24-28,33H,8,14-19,41H2,1-7H3,(H2,42,52)(H2,43,53)(H2,44,54)(H,45,57)(H,46,55)(H,47,56)(H,48,59)(H,49,58)(H,62,63)/t21-,22-,24-,25-,26-,27-,28-,33-/m0/s1.
What are the key properties of (2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]-methylamino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]-methylamino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]-methylamino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]-methylamino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 890.01 g/mol, XLogP of -3.91, 27 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]-methylamino]-4-oxobutanoyl]amino]acetyl]amino]propanoyl]-methylamino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 10033654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).