(2S,3S)-2-[[(2S)-2-[[(2S,3S)-3-[acetyl(tert-butyl)amino]-4-cyclohexyl-2-hydroxybutyl]amino]-3-methylbutanoyl]amino]-3-methyl-N-(pyridin-2-ylmethyl)pentanamide

C33H57N5O4 — CID 90663590

IUPAC(2S,3S)-2-[[(2S)-2-[[(2S,3S)-3-[acetyl(tert-butyl)amino]-4-cyclohexyl-2-hydroxybutyl]amino]-3-methylbutanoyl]amino]-3-methyl-N-(pyridin-2-ylmethyl)pentanamide
SMILESCC[C@H](C)[C@H](NC(=O)C(NC[C@H](O)[C@H](CC1CCCCC1)N(C(C)=O)C(C)(C)C)C(C)C)C(=O)NCc1ccccn1
InChIInChI=1S/C33H57N5O4/c1-9-23(4)30(31(41)36-20-26-17-13-14-18-34-26)37-32(42)29(22(2)3)35-21-28(40)27(19-25-15-11-10-12-16-25)38(24(5)39)33(6,7)8/h13-14,17-18,22-23,25,27-30,35,40H,9-12,15-16,19-21H2,1-8H3,(H,36,41)(H,37,42)/t23-,27-,28-,29?,30-/m0/s1
InChIKeyKUSBLNPECIZWKY-UYOZXZEHSA-N
MW587.85 g/mol
LogP4.19
Rot. Bonds15

About (2S,3S)-2-[[(2S)-2-[[(2S,3S)-3-[acetyl(tert-butyl)amino]-4-cyclohexyl-2-hydroxybutyl]amino]-3-methylbutanoyl]amino]-3-methyl-N-(pyridin-2-ylmethyl)pentanamide

(2S,3S)-2-[[(2S)-2-[[(2S,3S)-3-[acetyl(tert-butyl)amino]-4-cyclohexyl-2-hydroxybutyl]amino]-3-methylbutanoyl]amino]-3-methyl-N-(pyridin-2-ylmethyl)pentanamide (PubChem CID 90663590) has the molecular formula C33H57N5O4 and a molecular weight of 587.85 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-2-[[(2S,3S)-3-[acetyl(tert-butyl)amino]-4-cyclohexyl-2-hydroxybutyl]amino]-3-methylbutanoyl]amino]-3-methyl-N-(pyridin-2-ylmethyl)pentanamide.

Molecular Properties

Compound Name(2S,3S)-2-[[(2S)-2-[[(2S,3S)-3-[acetyl(tert-butyl)amino]-4-cyclohexyl-2-hydroxybutyl]amino]-3-methylbutanoyl]amino]-3-methyl-N-(pyridin-2-ylmethyl)pentanamide
PubChem CID90663590
Molecular FormulaC33H57N5O4
Molecular Weight587.85 g/mol
Exact Mass587.44
IUPAC Name(2S,3S)-2-[[(2S)-2-[[(2S,3S)-3-[acetyl(tert-butyl)amino]-4-cyclohexyl-2-hydroxybutyl]amino]-3-methylbutanoyl]amino]-3-methyl-N-(pyridin-2-ylmethyl)pentanamide
SMILESCC[C@H](C)[C@H](NC(=O)C(NC[C@H](O)[C@H](CC1CCCCC1)N(C(C)=O)C(C)(C)C)C(C)C)C(=O)NCc1ccccn1
InChIInChI=1S/C33H57N5O4/c1-9-23(4)30(31(41)36-20-26-17-13-14-18-34-26)37-32(42)29(22(2)3)35-21-28(40)27(19-25-15-11-10-12-16-25)38(24(5)39)33(6,7)8/h13-14,17-18,22-23,25,27-30,35,40H,9-12,15-16,19-21H2,1-8H3,(H,36,41)(H,37,42)/t23-,27-,28-,29?,30-/m0/s1
InChIKeyKUSBLNPECIZWKY-UYOZXZEHSA-N
XLogP4.19
TPSA123.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.85
LogP ≤ 54.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-2-[[(2S)-2-[[(2S,3S)-3-[acetyl(tert-butyl)amino]-4-cyclohexyl-2-hydroxybutyl]amino]-3-methylbutanoyl]amino]-3-methyl-N-(pyridin-2-ylmethyl)pentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[(2S)-2-[[(2S,3S)-3-[acetyl(tert-butyl)amino]-4-cyclohexyl-2-hydroxybutyl]amino]-3-methylbutanoyl]amino]-3-methyl-N-(pyridin-2-ylmethyl)pentanamide?
The IUPAC name of (2S,3S)-2-[[(2S)-2-[[(2S,3S)-3-[acetyl(tert-butyl)amino]-4-cyclohexyl-2-hydroxybutyl]amino]-3-methylbutanoyl]amino]-3-methyl-N-(pyridin-2-ylmethyl)pentanamide (CID 90663590) is (2S,3S)-2-[[(2S)-2-[[(2S,3S)-3-[acetyl(tert-butyl)amino]-4-cyclohexyl-2-hydroxybutyl]amino]-3-methylbutanoyl]amino]-3-methyl-N-(pyridin-2-ylmethyl)pentanamide.
What is the SMILES notation for (2S,3S)-2-[[(2S)-2-[[(2S,3S)-3-[acetyl(tert-butyl)amino]-4-cyclohexyl-2-hydroxybutyl]amino]-3-methylbutanoyl]amino]-3-methyl-N-(pyridin-2-ylmethyl)pentanamide?
The canonical SMILES for (2S,3S)-2-[[(2S)-2-[[(2S,3S)-3-[acetyl(tert-butyl)amino]-4-cyclohexyl-2-hydroxybutyl]amino]-3-methylbutanoyl]amino]-3-methyl-N-(pyridin-2-ylmethyl)pentanamide is CC[C@H](C)[C@H](NC(=O)C(NC[C@H](O)[C@H](CC1CCCCC1)N(C(C)=O)C(C)(C)C)C(C)C)C(=O)NCc1ccccn1.
What is the InChIKey of (2S,3S)-2-[[(2S)-2-[[(2S,3S)-3-[acetyl(tert-butyl)amino]-4-cyclohexyl-2-hydroxybutyl]amino]-3-methylbutanoyl]amino]-3-methyl-N-(pyridin-2-ylmethyl)pentanamide?
The InChIKey is KUSBLNPECIZWKY-UYOZXZEHSA-N. The full InChI is InChI=1S/C33H57N5O4/c1-9-23(4)30(31(41)36-20-26-17-13-14-18-34-26)37-32(42)29(22(2)3)35-21-28(40)27(19-25-15-11-10-12-16-25)38(24(5)39)33(6,7)8/h13-14,17-18,22-23,25,27-30,35,40H,9-12,15-16,19-21H2,1-8H3,(H,36,41)(H,37,42)/t23-,27-,28-,29?,30-/m0/s1.
What are the key properties of (2S,3S)-2-[[(2S)-2-[[(2S,3S)-3-[acetyl(tert-butyl)amino]-4-cyclohexyl-2-hydroxybutyl]amino]-3-methylbutanoyl]amino]-3-methyl-N-(pyridin-2-ylmethyl)pentanamide?
(2S,3S)-2-[[(2S)-2-[[(2S,3S)-3-[acetyl(tert-butyl)amino]-4-cyclohexyl-2-hydroxybutyl]amino]-3-methylbutanoyl]amino]-3-methyl-N-(pyridin-2-ylmethyl)pentanamide has a molecular weight of 587.85 g/mol, XLogP of 4.19, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[(2S)-2-[[(2S,3S)-3-[acetyl(tert-butyl)amino]-4-cyclohexyl-2-hydroxybutyl]amino]-3-methylbutanoyl]amino]-3-methyl-N-(pyridin-2-ylmethyl)pentanamide is sourced from PubChem (CID 90663590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).