phenyl N-[(2S)-1-[[(2R)-1-[[3-[[(2S)-2-[[(2R)-2-(methoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C36H58N6O9 — CID 58971893

IUPACphenyl N-[(2S)-1-[[(2R)-1-[[3-[[(2S)-2-[[(2R)-2-(methoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCOC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)Oc1ccccc1
InChIInChI=1S/C36H58N6O9/c1-21(2)15-27(39-33(46)29(17-23(5)6)41-35(48)50-9)31(44)37-19-25(43)20-38-32(45)28(16-22(3)4)40-34(47)30(18-24(7)8)42-36(49)51-26-13-11-10-12-14-26/h10-14,21-24,27-30H,15-20H2,1-9H3,(H,37,44)(H,38,45)(H,39,46)(H,40,47)(H,41,48)(H,42,49)/t27-,28+,29+,30-/m0/s1
InChIKeyBZHLJWRJBQXHFL-KJHMZRPRSA-N
MW718.89 g/mol
LogP2.82
Rot. Bonds21

About phenyl N-[(2S)-1-[[(2R)-1-[[3-[[(2S)-2-[[(2R)-2-(methoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

phenyl N-[(2S)-1-[[(2R)-1-[[3-[[(2S)-2-[[(2R)-2-(methoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 58971893) has the molecular formula C36H58N6O9 and a molecular weight of 718.89 g/mol. Its IUPAC name is phenyl N-[(2S)-1-[[(2R)-1-[[3-[[(2S)-2-[[(2R)-2-(methoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namephenyl N-[(2S)-1-[[(2R)-1-[[3-[[(2S)-2-[[(2R)-2-(methoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID58971893
Molecular FormulaC36H58N6O9
Molecular Weight718.89 g/mol
Exact Mass718.43
IUPAC Namephenyl N-[(2S)-1-[[(2R)-1-[[3-[[(2S)-2-[[(2R)-2-(methoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCOC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)Oc1ccccc1
InChIInChI=1S/C36H58N6O9/c1-21(2)15-27(39-33(46)29(17-23(5)6)41-35(48)50-9)31(44)37-19-25(43)20-38-32(45)28(16-22(3)4)40-34(47)30(18-24(7)8)42-36(49)51-26-13-11-10-12-14-26/h10-14,21-24,27-30H,15-20H2,1-9H3,(H,37,44)(H,38,45)(H,39,46)(H,40,47)(H,41,48)(H,42,49)/t27-,28+,29+,30-/m0/s1
InChIKeyBZHLJWRJBQXHFL-KJHMZRPRSA-N
XLogP2.82
TPSA210.13 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.89
LogP ≤ 52.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze phenyl N-[(2S)-1-[[(2R)-1-[[3-[[(2S)-2-[[(2R)-2-(methoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

phenyl N-[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 171980527
benzyl N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-(4-phenoxyphenoxy)propyl]amino]pentan-2-yl]carbamate
CID 54468361
phenyl 2-[[(2S)-4-methyl-2-[(2,3,4,5,6-pentafluorobenzoyl)amino]pentanoyl]amino]acetate
CID 127054378
methyl (4S)-5-[(3-fluoro-2-oxopropyl)amino]-4-[[(2S)-5-methoxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-5-oxopentanoyl]amino]-5-oxopentanoate
CID 145210966
(2S)-2-[[(2S)-2-[[(2R)-2-(methoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 54312155
phenyl N-(2-hydroxy-4-methylpentyl)carbamate
CID 113258696
methyl 3-hydroxy-2-(phenoxycarbonylamino)propanoate
CID 43407067
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
methyl N-[(2S)-1-(furan-2-ylmethylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 110351273
benzyl N-[(2S)-4-methyl-1-oxo-1-[[2-oxo-3-[(2-phenylmethoxybenzoyl)amino]propyl]amino]pentan-2-yl]carbamate
CID 20585994
phenyl N-[1-(benzylamino)-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 23940970
2-methoxyethyl N-[4-methyl-1-[[(3S)-5-methyl-1,2-dioxo-1-(2-phenoxyethylamino)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 138527365

Frequently Asked Questions

What is the IUPAC name of phenyl N-[(2S)-1-[[(2R)-1-[[3-[[(2S)-2-[[(2R)-2-(methoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of phenyl N-[(2S)-1-[[(2R)-1-[[3-[[(2S)-2-[[(2R)-2-(methoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 58971893) is phenyl N-[(2S)-1-[[(2R)-1-[[3-[[(2S)-2-[[(2R)-2-(methoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for phenyl N-[(2S)-1-[[(2R)-1-[[3-[[(2S)-2-[[(2R)-2-(methoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for phenyl N-[(2S)-1-[[(2R)-1-[[3-[[(2S)-2-[[(2R)-2-(methoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is COC(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)CNC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(C)C)NC(=O)Oc1ccccc1.
What is the InChIKey of phenyl N-[(2S)-1-[[(2R)-1-[[3-[[(2S)-2-[[(2R)-2-(methoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is BZHLJWRJBQXHFL-KJHMZRPRSA-N. The full InChI is InChI=1S/C36H58N6O9/c1-21(2)15-27(39-33(46)29(17-23(5)6)41-35(48)50-9)31(44)37-19-25(43)20-38-32(45)28(16-22(3)4)40-34(47)30(18-24(7)8)42-36(49)51-26-13-11-10-12-14-26/h10-14,21-24,27-30H,15-20H2,1-9H3,(H,37,44)(H,38,45)(H,39,46)(H,40,47)(H,41,48)(H,42,49)/t27-,28+,29+,30-/m0/s1.
What are the key properties of phenyl N-[(2S)-1-[[(2R)-1-[[3-[[(2S)-2-[[(2R)-2-(methoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
phenyl N-[(2S)-1-[[(2R)-1-[[3-[[(2S)-2-[[(2R)-2-(methoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 718.89 g/mol, XLogP of 2.82, 21 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl N-[(2S)-1-[[(2R)-1-[[3-[[(2S)-2-[[(2R)-2-(methoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-2-oxopropyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 58971893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).