(2S)-2-[[(2S)-2-[2-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]hydrazinyl]-3-phenylpropanoyl]amino]pentanoic acid

C31H46N4O4 — CID 70047935

IUPAC(2S)-2-[[(2S)-2-[2-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]hydrazinyl]-3-phenylpropanoyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NN[C@@H](CC1CCCCC1)[C@@H](O)CCCc1ccccn1)C(=O)O
InChIInChI=1S/C31H46N4O4/c1-2-12-26(31(38)39)33-30(37)28(22-24-15-7-4-8-16-24)35-34-27(21-23-13-5-3-6-14-23)29(36)19-11-18-25-17-9-10-20-32-25/h4,7-10,15-17,20,23,26-29,34-36H,2-3,5-6,11-14,18-19,21-22H2,1H3,(H,33,37)(H,38,39)/t26-,27-,28-,29-/m0/s1
InChIKeyPYMRJBVCIVCYAT-DZUOILHNSA-N
MW538.73 g/mol
LogP4.18
Rot. Bonds17

About (2S)-2-[[(2S)-2-[2-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]hydrazinyl]-3-phenylpropanoyl]amino]pentanoic acid

(2S)-2-[[(2S)-2-[2-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]hydrazinyl]-3-phenylpropanoyl]amino]pentanoic acid (PubChem CID 70047935) has the molecular formula C31H46N4O4 and a molecular weight of 538.73 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[2-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]hydrazinyl]-3-phenylpropanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[2-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]hydrazinyl]-3-phenylpropanoyl]amino]pentanoic acid
PubChem CID70047935
Molecular FormulaC31H46N4O4
Molecular Weight538.73 g/mol
Exact Mass538.35
IUPAC Name(2S)-2-[[(2S)-2-[2-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]hydrazinyl]-3-phenylpropanoyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NN[C@@H](CC1CCCCC1)[C@@H](O)CCCc1ccccn1)C(=O)O
InChIInChI=1S/C31H46N4O4/c1-2-12-26(31(38)39)33-30(37)28(22-24-15-7-4-8-16-24)35-34-27(21-23-13-5-3-6-14-23)29(36)19-11-18-25-17-9-10-20-32-25/h4,7-10,15-17,20,23,26-29,34-36H,2-3,5-6,11-14,18-19,21-22H2,1H3,(H,33,37)(H,38,39)/t26-,27-,28-,29-/m0/s1
InChIKeyPYMRJBVCIVCYAT-DZUOILHNSA-N
XLogP4.18
TPSA123.58 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.73
LogP ≤ 54.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-[2-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]hydrazinyl]-3-phenylpropanoyl]amino]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[2-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]hydrazinyl]-3-phenylpropanoyl]amino]pentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[2-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]hydrazinyl]-3-phenylpropanoyl]amino]pentanoic acid (CID 70047935) is (2S)-2-[[(2S)-2-[2-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]hydrazinyl]-3-phenylpropanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[2-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]hydrazinyl]-3-phenylpropanoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[2-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]hydrazinyl]-3-phenylpropanoyl]amino]pentanoic acid is CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NN[C@@H](CC1CCCCC1)[C@@H](O)CCCc1ccccn1)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[2-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]hydrazinyl]-3-phenylpropanoyl]amino]pentanoic acid?
The InChIKey is PYMRJBVCIVCYAT-DZUOILHNSA-N. The full InChI is InChI=1S/C31H46N4O4/c1-2-12-26(31(38)39)33-30(37)28(22-24-15-7-4-8-16-24)35-34-27(21-23-13-5-3-6-14-23)29(36)19-11-18-25-17-9-10-20-32-25/h4,7-10,15-17,20,23,26-29,34-36H,2-3,5-6,11-14,18-19,21-22H2,1H3,(H,33,37)(H,38,39)/t26-,27-,28-,29-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[2-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]hydrazinyl]-3-phenylpropanoyl]amino]pentanoic acid?
(2S)-2-[[(2S)-2-[2-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]hydrazinyl]-3-phenylpropanoyl]amino]pentanoic acid has a molecular weight of 538.73 g/mol, XLogP of 4.18, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[2-[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]hydrazinyl]-3-phenylpropanoyl]amino]pentanoic acid is sourced from PubChem (CID 70047935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).