(2S,3S)-N-[2-[[2-[[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide

C34H55N7O8 — CID 129101969

IUPAC(2S,3S)-N-[2-[[2-[[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide
SMILESCC[C@H](C)[C@H](NC(=O)CCc1ccccc1)C(=O)NCC(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC)[C@@H](C)CC
InChIInChI=1S/C34H55N7O8/c1-7-20(4)28(39-25(43)16-15-23-13-11-10-12-14-23)32(47)37-17-26(44)36-18-27(45)40-29(21(5)8-2)34(49)41-30(22(6)9-3)33(48)38-24(19-42)31(35)46/h10-14,20-22,24,28-30,42H,7-9,15-19H2,1-6H3,(H2,35,46)(H,36,44)(H,37,47)(H,38,48)(H,39,43)(H,40,45)(H,41,49)/t20-,21-,22-,24-,28-,29+,30-/m0/s1
InChIKeyVCLUGMZEFRLJDF-RHNFCKEJSA-N
MW689.86 g/mol
LogP-0.59
Rot. Bonds22

About (2S,3S)-N-[2-[[2-[[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide

(2S,3S)-N-[2-[[2-[[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide (PubChem CID 129101969) has the molecular formula C34H55N7O8 and a molecular weight of 689.86 g/mol. Its IUPAC name is (2S,3S)-N-[2-[[2-[[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide.

Molecular Properties

Compound Name(2S,3S)-N-[2-[[2-[[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide
PubChem CID129101969
Molecular FormulaC34H55N7O8
Molecular Weight689.86 g/mol
Exact Mass689.41
IUPAC Name(2S,3S)-N-[2-[[2-[[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide
SMILESCC[C@H](C)[C@H](NC(=O)CCc1ccccc1)C(=O)NCC(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC)[C@@H](C)CC
InChIInChI=1S/C34H55N7O8/c1-7-20(4)28(39-25(43)16-15-23-13-11-10-12-14-23)32(47)37-17-26(44)36-18-27(45)40-29(21(5)8-2)34(49)41-30(22(6)9-3)33(48)38-24(19-42)31(35)46/h10-14,20-22,24,28-30,42H,7-9,15-19H2,1-6H3,(H2,35,46)(H,36,44)(H,37,47)(H,38,48)(H,39,43)(H,40,45)(H,41,49)/t20-,21-,22-,24-,28-,29+,30-/m0/s1
InChIKeyVCLUGMZEFRLJDF-RHNFCKEJSA-N
XLogP-0.59
TPSA237.92 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.86
LogP ≤ 5-0.59
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Analyze (2S,3S)-N-[2-[[2-[[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide 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

(3S)-N-[2-[[2-[[1-[[(3S)-1-[(1-amino-3-hydroxy-1-oxopropan-2-yl)amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide;methanamine;methanol;propane
CID 144641194
2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 19597189
(2S,3S)-3-methyl-N-(2-phenylethyl)-2-(3-sulfanylpropanoylamino)pentanamide
CID 10403882
(2S,3R)-2-(carbamoylamino)-3-methyl-N-(3-phenylpropyl)pentanamide
CID 2562392
(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 56645828
(2S)-2-[[(2S)-2-[[16-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-16-oxohexadecanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 5277559
(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 71426902
(2S)-4-methyl-2-[[2-[[(2S)-3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]acetyl]amino]pentanamide
CID 45277465
(2S,3S)-N-[(2S,3R)-1-[[2-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]-3-methyl-2-(propanoylamino)pentanamide
CID 129449877
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-amino-3-hydroxybutanoyl)amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18748085
N-[3-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]octanamide
CID 42703705

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[2-[[2-[[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide?
The IUPAC name of (2S,3S)-N-[2-[[2-[[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide (CID 129101969) is (2S,3S)-N-[2-[[2-[[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide.
What is the SMILES notation for (2S,3S)-N-[2-[[2-[[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide?
The canonical SMILES for (2S,3S)-N-[2-[[2-[[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide is CC[C@H](C)[C@H](NC(=O)CCc1ccccc1)C(=O)NCC(=O)NCC(=O)N[C@@H](C(=O)N[C@H](C(=O)N[C@@H](CO)C(N)=O)[C@@H](C)CC)[C@@H](C)CC.
What is the InChIKey of (2S,3S)-N-[2-[[2-[[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide?
The InChIKey is VCLUGMZEFRLJDF-RHNFCKEJSA-N. The full InChI is InChI=1S/C34H55N7O8/c1-7-20(4)28(39-25(43)16-15-23-13-11-10-12-14-23)32(47)37-17-26(44)36-18-27(45)40-29(21(5)8-2)34(49)41-30(22(6)9-3)33(48)38-24(19-42)31(35)46/h10-14,20-22,24,28-30,42H,7-9,15-19H2,1-6H3,(H2,35,46)(H,36,44)(H,37,47)(H,38,48)(H,39,43)(H,40,45)(H,41,49)/t20-,21-,22-,24-,28-,29+,30-/m0/s1.
What are the key properties of (2S,3S)-N-[2-[[2-[[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide?
(2S,3S)-N-[2-[[2-[[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide has a molecular weight of 689.86 g/mol, XLogP of -0.59, 22 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[2-[[2-[[(2R,3S)-1-[[(2S,3S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]-3-methyl-2-(3-phenylpropanoylamino)pentanamide is sourced from PubChem (CID 129101969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).