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

C29H45N4O8P — CID 67863772

IUPACbenzyl 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
SMILESCCOP(=O)(C[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC)CN1C(=O)C[C@@H](NC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C29H45N4O8P/c1-7-41-42(39,17-22(13-19(2)3)26(35)31-23(14-20(4)5)27(36)30-6)18-33-25(34)15-24(28(33)37)32-29(38)40-16-21-11-9-8-10-12-21/h8-12,19-20,22-24H,7,13-18H2,1-6H3,(H,30,36)(H,31,35)(H,32,38)/t22-,23+,24-,42?/m1/s1
InChIKeyXFTITGCKTZTNNQ-ILQVSUCXSA-N
MW608.67 g/mol
LogP3.25
Rot. Bonds16

About 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

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 (PubChem CID 67863772) has the molecular formula C29H45N4O8P and a molecular weight of 608.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID67863772
Molecular FormulaC29H45N4O8P
Molecular Weight608.67 g/mol
Exact Mass608.30
IUPAC Namebenzyl 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
SMILESCCOP(=O)(C[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC)CN1C(=O)C[C@@H](NC(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C29H45N4O8P/c1-7-41-42(39,17-22(13-19(2)3)26(35)31-23(14-20(4)5)27(36)30-6)18-33-25(34)15-24(28(33)37)32-29(38)40-16-21-11-9-8-10-12-21/h8-12,19-20,22-24H,7,13-18H2,1-6H3,(H,30,36)(H,31,35)(H,32,38)/t22-,23+,24-,42?/m1/s1
InChIKeyXFTITGCKTZTNNQ-ILQVSUCXSA-N
XLogP3.25
TPSA160.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.67
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl-[(2S)-4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid
CID 67863335
[(3R)-2,5-dioxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]methyl-[4-methyl-2-[[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]carbamoyl]pentyl]phosphinic acid
CID 67864234
2-[[(5,8-dihydroxy-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl-ethoxyphosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide
CID 54232318
2-[[ethoxy-[[(2S)-2-hydroxy-2-(2-methylpropyl)-5-oxopyrrolidin-1-yl]methyl]phosphoryl]methyl]-4-methyl-N-[(2S)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]pentanamide
CID 67864057
benzyl N-[(2R)-4-amino-1-[[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 7224871
benzyl N-[1-[ethoxy(methyl)phosphoryl]-3-methylbutyl]carbamate
CID 10426575
benzyl N-[(2S)-4-methyl-1-[[(1S,3S)-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxocyclohexyl]amino]-1-oxopentan-2-yl]carbamate
CID 10627712
benzyl N-[(2S)-1-[[(1S,3S)-2-hydroxy-3-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]cyclopentyl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10793827
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
benzyl N-[(2R)-1-(methylamino)-3-[[(2R)-3-(methylamino)-3-oxo-2-(phenylmethoxycarbonylamino)propyl]disulfanyl]-1-oxopropan-2-yl]carbamate
CID 10840040
benzyl N-[(2S)-1-[[(2S)-4-[ethoxy(phenyl)phosphoryl]-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 139806807
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOP(=O)(C[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NC)CN1C(=O)C[C@@H](NC(=O)OCc2ccccc2)C1=O.
What is the InChIKey of 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?
The InChIKey is XFTITGCKTZTNNQ-ILQVSUCXSA-N. The full InChI is InChI=1S/C29H45N4O8P/c1-7-41-42(39,17-22(13-19(2)3)26(35)31-23(14-20(4)5)27(36)30-6)18-33-25(34)15-24(28(33)37)32-29(38)40-16-21-11-9-8-10-12-21/h8-12,19-20,22-24H,7,13-18H2,1-6H3,(H,30,36)(H,31,35)(H,32,38)/t22-,23+,24-,42?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 608.67 g/mol, XLogP of 3.25, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67863772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).