(2S,3S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]-3-methylpentanamide

C35H53N3O5 — CID 71450856

IUPAC(2S,3S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C35H53N3O5/c1-6-23(4)32(38-34(42)30(36-24(5)39)20-25-12-8-7-9-13-25)35(43)37-29(33(41)31(40)18-22(2)3)21-26-16-17-27-14-10-11-15-28(27)19-26/h10-11,14-17,19,22-23,25,29-33,40-41H,6-9,12-13,18,20-21H2,1-5H3,(H,36,39)(H,37,43)(H,38,42)/t23-,29-,30-,31-,32-,33+/m0/s1
InChIKeyLQCJJENFTPZACS-CKMCQWPASA-N
MW595.83 g/mol
LogP4.64
Rot. Bonds15

About (2S,3S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]-3-methylpentanamide

(2S,3S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]-3-methylpentanamide (PubChem CID 71450856) has the molecular formula C35H53N3O5 and a molecular weight of 595.83 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]-3-methylpentanamide.

Molecular Properties

Compound Name(2S,3S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]-3-methylpentanamide
PubChem CID71450856
Molecular FormulaC35H53N3O5
Molecular Weight595.83 g/mol
Exact Mass595.40
IUPAC Name(2S,3S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]-3-methylpentanamide
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@@H](O)[C@@H](O)CC(C)C
InChIInChI=1S/C35H53N3O5/c1-6-23(4)32(38-34(42)30(36-24(5)39)20-25-12-8-7-9-13-25)35(43)37-29(33(41)31(40)18-22(2)3)21-26-16-17-27-14-10-11-15-28(27)19-26/h10-11,14-17,19,22-23,25,29-33,40-41H,6-9,12-13,18,20-21H2,1-5H3,(H,36,39)(H,37,43)(H,38,42)/t23-,29-,30-,31-,32-,33+/m0/s1
InChIKeyLQCJJENFTPZACS-CKMCQWPASA-N
XLogP4.64
TPSA127.76 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.83
LogP ≤ 54.64
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]-3-methylpentanamide?
The IUPAC name of (2S,3S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]-3-methylpentanamide (CID 71450856) is (2S,3S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]-3-methylpentanamide.
What is the SMILES notation for (2S,3S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]-3-methylpentanamide?
The canonical SMILES for (2S,3S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]-3-methylpentanamide is CC[C@H](C)[C@H](NC(=O)[C@H](CC1CCCCC1)NC(C)=O)C(=O)N[C@@H](Cc1ccc2ccccc2c1)[C@@H](O)[C@@H](O)CC(C)C.
What is the InChIKey of (2S,3S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]-3-methylpentanamide?
The InChIKey is LQCJJENFTPZACS-CKMCQWPASA-N. The full InChI is InChI=1S/C35H53N3O5/c1-6-23(4)32(38-34(42)30(36-24(5)39)20-25-12-8-7-9-13-25)35(43)37-29(33(41)31(40)18-22(2)3)21-26-16-17-27-14-10-11-15-28(27)19-26/h10-11,14-17,19,22-23,25,29-33,40-41H,6-9,12-13,18,20-21H2,1-5H3,(H,36,39)(H,37,43)(H,38,42)/t23-,29-,30-,31-,32-,33+/m0/s1.
What are the key properties of (2S,3S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]-3-methylpentanamide?
(2S,3S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]-3-methylpentanamide has a molecular weight of 595.83 g/mol, XLogP of 4.64, 15 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(2S)-2-acetamido-3-cyclohexylpropanoyl]amino]-N-[(2S,3R,4S)-3,4-dihydroxy-6-methyl-1-naphthalen-2-ylheptan-2-yl]-3-methylpentanamide is sourced from PubChem (CID 71450856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).