(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-6-amino-2-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]phenyl]-2-methylpentanoic acid — IUPAC name, SMILES, InChIKey & properties

Name: (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-6-amino-2-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]phenyl]-2-methylpentanoic acid — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-6-amino-2-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]phenyl]-2-methylpentanoic acid

(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-6-amino-2-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]phenyl]-2-methylpentanoic acid (PubChem CID 131998996) has the molecular formula C57H87N9O10S and a molecular weight of 1090.44 g/mol. Its IUPAC name is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-6-amino-2-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]phenyl]-2-methylpentanoic acid.

Molecular Properties

Compound Name	(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-6-amino-2-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]phenyl]-2-methylpentanoic acid
PubChem CID	131998996
Molecular Formula	C57H87N9O10S
Molecular Weight	1090.44 g/mol
Exact Mass	1089.63
IUPAC Name	(2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-6-amino-2-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]phenyl]-2-methylpentanoic acid
SMILES	C=C1C=CC(=O)N1CCCCCC(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(C[C@@H](C[C@H](C)C(=O)O)NC(=O)c2csc([C@@H](C[C@H](C(C)C)N(CC)C(=O)[C@@H](NC(=O)[C@H]3C[C@H](C)CCN3C)[C@@H](C)CC)OC(C)=O)n2)cc1
InChI	InChI=1S/C57H87N9O10S/c1-11-37(6)51(63-54(72)47-30-36(5)26-29-64(47)10)56(73)65(12-2)46(35(3)4)33-48(76-40(9)67)55-62-45(34-77-55)53(71)60-43(31-38(7)57(74)75)32-41-21-23-42(24-22-41)59-52(70)44(18-15-16-27-58)61-49(68)19-14-13-17-28-66-39(8)20-25-50(66)69/h20-25,34-38,43-44,46-48,51H,8,11-19,26-33,58H2,1-7,9-10H3,(H,59,70)(H,60,71)(H,61,68)(H,63,72)(H,74,75)/t36-,37+,38+,43-,44+,46-,47-,48-,51+/m1/s1
InChIKey	JNTSOPLZLPMCMG-GORGLSCMSA-N
XLogP	6.75
TPSA	262.77 Å²
H-Bond Donors	6
H-Bond Acceptors	13
Rotatable Bonds	32
Heavy Atoms	77
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1090.44
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Analyze (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-6-amino-2-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]phenyl]-2-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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-6-amino-2-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]phenyl]-2-methylpentanoic acid?

The IUPAC name of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-6-amino-2-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]phenyl]-2-methylpentanoic acid (CID 131998996) is (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-6-amino-2-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]phenyl]-2-methylpentanoic acid.

What is the SMILES notation for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-6-amino-2-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]phenyl]-2-methylpentanoic acid?

The canonical SMILES for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-6-amino-2-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]phenyl]-2-methylpentanoic acid is C=C1C=CC(=O)N1CCCCCC(=O)N[C@@H](CCCCN)C(=O)Nc1ccc(C[C@@H](C[C@H](C)C(=O)O)NC(=O)c2csc([C@@H](C[C@H](C(C)C)N(CC)C(=O)[C@@H](NC(=O)[C@H]3C[C@H](C)CCN3C)[C@@H](C)CC)OC(C)=O)n2)cc1.

What is the InChIKey of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-6-amino-2-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]phenyl]-2-methylpentanoic acid?

The InChIKey is JNTSOPLZLPMCMG-GORGLSCMSA-N. The full InChI is InChI=1S/C57H87N9O10S/c1-11-37(6)51(63-54(72)47-30-36(5)26-29-64(47)10)56(73)65(12-2)46(35(3)4)33-48(76-40(9)67)55-62-45(34-77-55)53(71)60-43(31-38(7)57(74)75)32-41-21-23-42(24-22-41)59-52(70)44(18-15-16-27-58)61-49(68)19-14-13-17-28-66-39(8)20-25-50(66)69/h20-25,34-38,43-44,46-48,51H,8,11-19,26-33,58H2,1-7,9-10H3,(H,59,70)(H,60,71)(H,61,68)(H,63,72)(H,74,75)/t36-,37+,38+,43-,44+,46-,47-,48-,51+/m1/s1.

What are the key properties of (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-6-amino-2-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]phenyl]-2-methylpentanoic acid?

Where does this data come from?

All data for (2S,4R)-4-[[2-[(1R,3R)-1-acetyloxy-3-[[(2S,3S)-2-[[(2R,4R)-1,4-dimethylpiperidine-2-carbonyl]amino]-3-methylpentanoyl]-ethylamino]-4-methylpentyl]-1,3-thiazole-4-carbonyl]amino]-5-[4-[[(2S)-6-amino-2-[6-(2-methylidene-5-oxopyrrol-1-yl)hexanoylamino]hexanoyl]amino]phenyl]-2-methylpentanoic acid is sourced from PubChem (CID 131998996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).