benzyl (4S)-5-[[4-[(Z)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

C27H34N4O7 — CID 88882645

IUPACbenzyl (4S)-5-[[4-[(Z)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCC(=O)O/N=C(\N)c1ccc(CNC(=O)[C@H](CCC(=O)OCc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H34N4O7/c1-18(32)38-31-24(28)21-12-10-19(11-13-21)16-29-25(34)22(30-26(35)37-27(2,3)4)14-15-23(33)36-17-20-8-6-5-7-9-20/h5-13,22H,14-17H2,1-4H3,(H2,28,31)(H,29,34)(H,30,35)/t22-/m0/s1
InChIKeyQRDJRXNGXSLIAB-QFIPXVFZSA-N
MW526.59 g/mol
LogP2.90
Rot. Bonds11

About benzyl (4S)-5-[[4-[(Z)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

benzyl (4S)-5-[[4-[(Z)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (PubChem CID 88882645) has the molecular formula C27H34N4O7 and a molecular weight of 526.59 g/mol. Its IUPAC name is benzyl (4S)-5-[[4-[(Z)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

Molecular Properties

Compound Namebenzyl (4S)-5-[[4-[(Z)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
PubChem CID88882645
Molecular FormulaC27H34N4O7
Molecular Weight526.59 g/mol
Exact Mass526.24
IUPAC Namebenzyl (4S)-5-[[4-[(Z)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCC(=O)O/N=C(\N)c1ccc(CNC(=O)[C@H](CCC(=O)OCc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C27H34N4O7/c1-18(32)38-31-24(28)21-12-10-19(11-13-21)16-29-25(34)22(30-26(35)37-27(2,3)4)14-15-23(33)36-17-20-8-6-5-7-9-20/h5-13,22H,14-17H2,1-4H3,(H2,28,31)(H,29,34)(H,30,35)/t22-/m0/s1
InChIKeyQRDJRXNGXSLIAB-QFIPXVFZSA-N
XLogP2.90
TPSA158.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.59
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl (5S)-6-[[4-[(Z)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate
CID 155055916
benzyl 5-(methoxymethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 174723428
benzyl 5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 3785894
benzyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 59029639
4-O-[[amino(phenyl)methylidene]amino] 1-O-benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 91108741
benzyl (4R)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 160866329
5-O-benzyl 1-O-methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 11792241
benzyl (4S)-5-[(4-methoxyphenyl)methylamino]-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxopentanoate
CID 10675734
5-O-benzyl 1-O-[[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]phenyl]methyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51340828
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-phenylmethoxypentanoate
CID 7010512
dibenzyl 2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxoheptanoyl]amino]pentanedioate
CID 166879231
(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxo-5-phenylmethoxypentanoic acid
CID 11027493

Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-5-[[4-[(Z)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The IUPAC name of benzyl (4S)-5-[[4-[(Z)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (CID 88882645) is benzyl (4S)-5-[[4-[(Z)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.
What is the SMILES notation for benzyl (4S)-5-[[4-[(Z)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The canonical SMILES for benzyl (4S)-5-[[4-[(Z)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is CC(=O)O/N=C(\N)c1ccc(CNC(=O)[C@H](CCC(=O)OCc2ccccc2)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of benzyl (4S)-5-[[4-[(Z)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The InChIKey is QRDJRXNGXSLIAB-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H34N4O7/c1-18(32)38-31-24(28)21-12-10-19(11-13-21)16-29-25(34)22(30-26(35)37-27(2,3)4)14-15-23(33)36-17-20-8-6-5-7-9-20/h5-13,22H,14-17H2,1-4H3,(H2,28,31)(H,29,34)(H,30,35)/t22-/m0/s1.
What are the key properties of benzyl (4S)-5-[[4-[(Z)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
benzyl (4S)-5-[[4-[(Z)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate has a molecular weight of 526.59 g/mol, XLogP of 2.90, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-5-[[4-[(Z)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is sourced from PubChem (CID 88882645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).