benzyl (5S)-6-[[4-[(Z)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate

C28H36N4O7 — CID 155055916

IUPACbenzyl (5S)-6-[[4-[(Z)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate
SMILESCC(=O)O/N=C(\N)c1ccc(CNC(=O)[C@H](CCCC(=O)OCc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H36N4O7/c1-19(33)39-32-25(29)22-15-13-20(14-16-22)17-30-26(35)23(31-27(36)38-28(2,3)4)11-8-12-24(34)37-18-21-9-6-5-7-10-21/h5-7,9-10,13-16,23H,8,11-12,17-18H2,1-4H3,(H2,29,32)(H,30,35)(H,31,36)/t23-/m0/s1
InChIKeyHMGARYQSWQUIFK-QHCPKHFHSA-N
MW540.62 g/mol
LogP3.29
Rot. Bonds12

About benzyl (5S)-6-[[4-[(Z)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate

benzyl (5S)-6-[[4-[(Z)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate (PubChem CID 155055916) has the molecular formula C28H36N4O7 and a molecular weight of 540.62 g/mol. Its IUPAC name is benzyl (5S)-6-[[4-[(Z)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate.

Molecular Properties

Compound Namebenzyl (5S)-6-[[4-[(Z)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate
PubChem CID155055916
Molecular FormulaC28H36N4O7
Molecular Weight540.62 g/mol
Exact Mass540.26
IUPAC Namebenzyl (5S)-6-[[4-[(Z)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate
SMILESCC(=O)O/N=C(\N)c1ccc(CNC(=O)[C@H](CCCC(=O)OCc2ccccc2)NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H36N4O7/c1-19(33)39-32-25(29)22-15-13-20(14-16-22)17-30-26(35)23(31-27(36)38-28(2,3)4)11-8-12-24(34)37-18-21-9-6-5-7-10-21/h5-7,9-10,13-16,23H,8,11-12,17-18H2,1-4H3,(H2,29,32)(H,30,35)(H,31,36)/t23-/m0/s1
InChIKeyHMGARYQSWQUIFK-QHCPKHFHSA-N
XLogP3.29
TPSA158.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.62
LogP ≤ 53.29
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 (4S)-5-[[4-[(Z)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 88882645
4-O-[[amino(phenyl)methylidene]amino] 1-O-benzyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanedioate
CID 91108741
benzyl 5-(methoxymethylamino)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 174723428
benzyl (4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxohexanoate
CID 59029639
benzyl 5-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 3785894
benzyl (Z)-8-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]oct-5-enoate
CID 146568723
1-O-benzyl 6-O-tert-butyl 2-(phenylmethoxycarbonylamino)hexanedioate
CID 15567307
6-[(2-methylpropan-2-yl)oxy]-6-oxo-2-(phenylmethoxycarbonylamino)hexanoic acid
CID 15567309
benzyl (4R)-5-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 160866329
benzyl (NZ)-N-[amino-[4-[[[(2S)-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(trifluoromethyl)phenyl]butanoyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate
CID 162614039
6-O-benzyl 1-O-tetradecyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanedioate
CID 54104657
benzyl (4S)-5-[(4-methoxyphenyl)methylamino]-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-5-oxopentanoate
CID 10675734

Frequently Asked Questions

What is the IUPAC name of benzyl (5S)-6-[[4-[(Z)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate?
The IUPAC name of benzyl (5S)-6-[[4-[(Z)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate (CID 155055916) is benzyl (5S)-6-[[4-[(Z)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate.
What is the SMILES notation for benzyl (5S)-6-[[4-[(Z)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate?
The canonical SMILES for benzyl (5S)-6-[[4-[(Z)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate is CC(=O)O/N=C(\N)c1ccc(CNC(=O)[C@H](CCCC(=O)OCc2ccccc2)NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of benzyl (5S)-6-[[4-[(Z)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate?
The InChIKey is HMGARYQSWQUIFK-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H36N4O7/c1-19(33)39-32-25(29)22-15-13-20(14-16-22)17-30-26(35)23(31-27(36)38-28(2,3)4)11-8-12-24(34)37-18-21-9-6-5-7-10-21/h5-7,9-10,13-16,23H,8,11-12,17-18H2,1-4H3,(H2,29,32)(H,30,35)(H,31,36)/t23-/m0/s1.
What are the key properties of benzyl (5S)-6-[[4-[(Z)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate?
benzyl (5S)-6-[[4-[(Z)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate has a molecular weight of 540.62 g/mol, XLogP of 3.29, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (5S)-6-[[4-[(Z)-N'-acetyloxycarbamimidoyl]phenyl]methylamino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexanoate is sourced from PubChem (CID 155055916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).