(2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

C39H57N5O7 — CID 155807055

IUPAC(2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
SMILESCC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)C)c1cccc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)n1
InChIInChI=1S/C39H57N5O7/c1-24(2)33(44(8)38(48)35(25(3)4)42-37(47)32-19-12-13-20-43(32)7)23-34(51-27(6)45)30-17-14-18-31(41-30)36(46)40-29(21-26(5)39(49)50)22-28-15-10-9-11-16-28/h9-11,14-18,24-26,29,32-35H,12-13,19-23H2,1-8H3,(H,40,46)(H,42,47)(H,49,50)/t26-,29+,32+,33+,34+,35-/m0/s1
InChIKeyZBCWRXPKERICEK-QBBJDXIQSA-N
MW707.91 g/mol
LogP4.64
Rot. Bonds17

About (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoic acid

(2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (PubChem CID 155807055) has the molecular formula C39H57N5O7 and a molecular weight of 707.91 g/mol. Its IUPAC name is (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.

Molecular Properties

Compound Name(2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
PubChem CID155807055
Molecular FormulaC39H57N5O7
Molecular Weight707.91 g/mol
Exact Mass707.43
IUPAC Name(2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoic acid
SMILESCC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)C)c1cccc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)n1
InChIInChI=1S/C39H57N5O7/c1-24(2)33(44(8)38(48)35(25(3)4)42-37(47)32-19-12-13-20-43(32)7)23-34(51-27(6)45)30-17-14-18-31(41-30)36(46)40-29(21-26(5)39(49)50)22-28-15-10-9-11-16-28/h9-11,14-18,24-26,29,32-35H,12-13,19-23H2,1-8H3,(H,40,46)(H,42,47)(H,49,50)/t26-,29+,32+,33+,34+,35-/m0/s1
InChIKeyZBCWRXPKERICEK-QBBJDXIQSA-N
XLogP4.64
TPSA158.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.91
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?
The IUPAC name of (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoic acid (CID 155807055) is (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoic acid.
What is the SMILES notation for (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?
The canonical SMILES for (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is CC(=O)O[C@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)[C@H]1CCCCN1C)C(C)C)c1cccc(C(=O)N[C@@H](Cc2ccccc2)C[C@H](C)C(=O)O)n1.
What is the InChIKey of (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?
The InChIKey is ZBCWRXPKERICEK-QBBJDXIQSA-N. The full InChI is InChI=1S/C39H57N5O7/c1-24(2)33(44(8)38(48)35(25(3)4)42-37(47)32-19-12-13-20-43(32)7)23-34(51-27(6)45)30-17-14-18-31(41-30)36(46)40-29(21-26(5)39(49)50)22-28-15-10-9-11-16-28/h9-11,14-18,24-26,29,32-35H,12-13,19-23H2,1-8H3,(H,40,46)(H,42,47)(H,49,50)/t26-,29+,32+,33+,34+,35-/m0/s1.
What are the key properties of (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoic acid?
(2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoic acid has a molecular weight of 707.91 g/mol, XLogP of 4.64, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-[[6-[(1R,3R)-1-acetyloxy-4-methyl-3-[methyl-[(2S)-3-methyl-2-[[(2R)-1-methylpiperidine-2-carbonyl]amino]butanoyl]amino]pentyl]pyridine-2-carbonyl]amino]-2-methyl-5-phenylpentanoic acid is sourced from PubChem (CID 155807055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).