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

C36H54N4O6 — CID 70046668

IUPAC(2S)-2-[[(2S)-2-[[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)[C@H](Cc1ccccc1)N(N[C@@H](CC1CCCCC1)[C@@H](O)CCCc1ccccn1)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C36H54N4O6/c1-5-15-29(34(43)44)38-33(42)31(25-27-18-10-7-11-19-27)40(35(45)46-36(2,3)4)39-30(24-26-16-8-6-9-17-26)32(41)22-14-21-28-20-12-13-23-37-28/h7,10-13,18-20,23,26,29-32,39,41H,5-6,8-9,14-17,21-22,24-25H2,1-4H3,(H,38,42)(H,43,44)/t29-,30-,31-,32-/m0/s1
InChIKeyPIRJHYKNGSERPN-YDPTYEFTSA-N
MW638.85 g/mol
LogP5.83
Rot. Bonds17

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

(2S)-2-[[(2S)-2-[[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]pentanoic acid (PubChem CID 70046668) has the molecular formula C36H54N4O6 and a molecular weight of 638.85 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]pentanoic acid
PubChem CID70046668
Molecular FormulaC36H54N4O6
Molecular Weight638.85 g/mol
Exact Mass638.40
IUPAC Name(2S)-2-[[(2S)-2-[[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]pentanoic acid
SMILESCCC[C@H](NC(=O)[C@H](Cc1ccccc1)N(N[C@@H](CC1CCCCC1)[C@@H](O)CCCc1ccccn1)C(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C36H54N4O6/c1-5-15-29(34(43)44)38-33(42)31(25-27-18-10-7-11-19-27)40(35(45)46-36(2,3)4)39-30(24-26-16-8-6-9-17-26)32(41)22-14-21-28-20-12-13-23-37-28/h7,10-13,18-20,23,26,29-32,39,41H,5-6,8-9,14-17,21-22,24-25H2,1-4H3,(H,38,42)(H,43,44)/t29-,30-,31-,32-/m0/s1
InChIKeyPIRJHYKNGSERPN-YDPTYEFTSA-N
XLogP5.83
TPSA141.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.85
LogP ≤ 55.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]pentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-2-[[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]pentanoic acid (CID 70046668) is (2S)-2-[[(2S)-2-[[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-2-[[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]pentanoic acid is CCC[C@H](NC(=O)[C@H](Cc1ccccc1)N(N[C@@H](CC1CCCCC1)[C@@H](O)CCCc1ccccn1)C(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-2-[[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]pentanoic acid?
The InChIKey is PIRJHYKNGSERPN-YDPTYEFTSA-N. The full InChI is InChI=1S/C36H54N4O6/c1-5-15-29(34(43)44)38-33(42)31(25-27-18-10-7-11-19-27)40(35(45)46-36(2,3)4)39-30(24-26-16-8-6-9-17-26)32(41)22-14-21-28-20-12-13-23-37-28/h7,10-13,18-20,23,26,29-32,39,41H,5-6,8-9,14-17,21-22,24-25H2,1-4H3,(H,38,42)(H,43,44)/t29-,30-,31-,32-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]pentanoic acid?
(2S)-2-[[(2S)-2-[[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]pentanoic acid has a molecular weight of 638.85 g/mol, XLogP of 5.83, 17 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[[(2S,3S)-1-cyclohexyl-3-hydroxy-6-pyridin-2-ylhexan-2-yl]amino]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]pentanoic acid is sourced from PubChem (CID 70046668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).