benzyl-[(2S)-1-[[methoxy-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamic acid

C30H51N4O7P — CID 67863540

IUPACbenzyl-[(2S)-1-[[methoxy-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamic acid
SMILESCNC(=O)[C@H](CC(C)C)NC(=O)C(CC(C)C)CP(=O)(CNC(=O)[C@H](CC(C)C)N(Cc1ccccc1)C(=O)O)OC
InChIInChI=1S/C30H51N4O7P/c1-20(2)14-24(27(35)33-25(15-21(3)4)28(36)31-7)18-42(40,41-8)19-32-29(37)26(16-22(5)6)34(30(38)39)17-23-12-10-9-11-13-23/h9-13,20-22,24-26H,14-19H2,1-8H3,(H,31,36)(H,32,37)(H,33,35)(H,38,39)/t24?,25-,26-,42?/m0/s1
InChIKeyPCSNKZSHUXLUJB-YFHNVTPISA-N
MW610.73 g/mol
LogP4.52
Rot. Bonds18

About benzyl-[(2S)-1-[[methoxy-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamic acid

benzyl-[(2S)-1-[[methoxy-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamic acid (PubChem CID 67863540) has the molecular formula C30H51N4O7P and a molecular weight of 610.73 g/mol. Its IUPAC name is benzyl-[(2S)-1-[[methoxy-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[(2S)-1-[[methoxy-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamic acid
PubChem CID67863540
Molecular FormulaC30H51N4O7P
Molecular Weight610.73 g/mol
Exact Mass610.35
IUPAC Namebenzyl-[(2S)-1-[[methoxy-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamic acid
SMILESCNC(=O)[C@H](CC(C)C)NC(=O)C(CC(C)C)CP(=O)(CNC(=O)[C@H](CC(C)C)N(Cc1ccccc1)C(=O)O)OC
InChIInChI=1S/C30H51N4O7P/c1-20(2)14-24(27(35)33-25(15-21(3)4)28(36)31-7)18-42(40,41-8)19-32-29(37)26(16-22(5)6)34(30(38)39)17-23-12-10-9-11-13-23/h9-13,20-22,24-26H,14-19H2,1-8H3,(H,31,36)(H,32,37)(H,33,35)(H,38,39)/t24?,25-,26-,42?/m0/s1
InChIKeyPCSNKZSHUXLUJB-YFHNVTPISA-N
XLogP4.52
TPSA154.14 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.73
LogP ≤ 54.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

benzyl-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[2-(2-oxopropanoyl)hydrazinyl]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid
CID 137497754
benzyl-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamic acid
CID 175904796
[[(2S)-2-[[(2R)-1-benzoylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid
CID 67864088
4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]-2-[(2-sulfanylphenyl)methyl]pentanamide
CID 73081829
2-[[methoxy-[(4-nitro-1,3-dioxoisoindol-2-yl)methyl]phosphoryl]methyl]-4-methyl-N-[4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide
CID 54472480
benzyl N-[(3R)-1-[[ethoxy-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphoryl]methyl]-2,5-dioxopyrrolidin-3-yl]carbamate
CID 67863772
(2S)-2-[[(4,7-dimethoxy-1,3-dioxoisoindol-2-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide
CID 54316220
(2S)-2-amino-4-methyl-N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 18394511
2-amino-4-methyl-N-[1-(methylamino)-1-oxo-3-phenylpropan-2-yl]pentanamide
CID 21262270
2-[benzyl-[methyl(phenyl)phosphoryl]amino]-N-hydroxy-4-methylpentanamide
CID 4328
methyl (2S)-2-[benzyl(dimethylphosphoryl)amino]-4-methylpentanoate
CID 57270587
methyl (2S)-2-(dibenzylamino)-4-methylpentanoate
CID 54055592

Frequently Asked Questions

What is the IUPAC name of benzyl-[(2S)-1-[[methoxy-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamic acid?
The IUPAC name of benzyl-[(2S)-1-[[methoxy-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamic acid (CID 67863540) is benzyl-[(2S)-1-[[methoxy-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamic acid.
What is the SMILES notation for benzyl-[(2S)-1-[[methoxy-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamic acid?
The canonical SMILES for benzyl-[(2S)-1-[[methoxy-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamic acid is CNC(=O)[C@H](CC(C)C)NC(=O)C(CC(C)C)CP(=O)(CNC(=O)[C@H](CC(C)C)N(Cc1ccccc1)C(=O)O)OC.
What is the InChIKey of benzyl-[(2S)-1-[[methoxy-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamic acid?
The InChIKey is PCSNKZSHUXLUJB-YFHNVTPISA-N. The full InChI is InChI=1S/C30H51N4O7P/c1-20(2)14-24(27(35)33-25(15-21(3)4)28(36)31-7)18-42(40,41-8)19-32-29(37)26(16-22(5)6)34(30(38)39)17-23-12-10-9-11-13-23/h9-13,20-22,24-26H,14-19H2,1-8H3,(H,31,36)(H,32,37)(H,33,35)(H,38,39)/t24?,25-,26-,42?/m0/s1.
What are the key properties of benzyl-[(2S)-1-[[methoxy-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamic acid?
benzyl-[(2S)-1-[[methoxy-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamic acid has a molecular weight of 610.73 g/mol, XLogP of 4.52, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(2S)-1-[[methoxy-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphoryl]methylamino]-4-methyl-1-oxopentan-2-yl]carbamic acid is sourced from PubChem (CID 67863540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).