benzyl N-[(2S)-1-(azepin-1-yl)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-1,4-dioxobutan-2-yl]carbamate

C25H32N6O4 — CID 139656024

IUPACbenzyl N-[(2S)-1-(azepin-1-yl)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-1,4-dioxobutan-2-yl]carbamate
SMILES[H]/N=C(\N)N1CCC[C@@H](CNC(=O)C[C@H](NC(=O)OCc2ccccc2)C(=O)N2C=CC=CC=C2)C1
InChIInChI=1S/C25H32N6O4/c26-24(27)31-14-8-11-20(17-31)16-28-22(32)15-21(23(33)30-12-6-1-2-7-13-30)29-25(34)35-18-19-9-4-3-5-10-19/h1-7,9-10,12-13,20-21H,8,11,14-18H2,(H3,26,27)(H,28,32)(H,29,34)/t20-,21-/m0/s1
InChIKeyKMBKFZKQQHYQCT-SFTDATJTSA-N
MW480.57 g/mol
LogP1.82
Rot. Bonds8

About benzyl N-[(2S)-1-(azepin-1-yl)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-1,4-dioxobutan-2-yl]carbamate

benzyl N-[(2S)-1-(azepin-1-yl)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-1,4-dioxobutan-2-yl]carbamate (PubChem CID 139656024) has the molecular formula C25H32N6O4 and a molecular weight of 480.57 g/mol. Its IUPAC name is benzyl N-[(2S)-1-(azepin-1-yl)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-1,4-dioxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-(azepin-1-yl)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-1,4-dioxobutan-2-yl]carbamate
PubChem CID139656024
Molecular FormulaC25H32N6O4
Molecular Weight480.57 g/mol
Exact Mass480.25
IUPAC Namebenzyl N-[(2S)-1-(azepin-1-yl)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-1,4-dioxobutan-2-yl]carbamate
SMILES[H]/N=C(\N)N1CCC[C@@H](CNC(=O)C[C@H](NC(=O)OCc2ccccc2)C(=O)N2C=CC=CC=C2)C1
InChIInChI=1S/C25H32N6O4/c26-24(27)31-14-8-11-20(17-31)16-28-22(32)15-21(23(33)30-12-6-1-2-7-13-30)29-25(34)35-18-19-9-4-3-5-10-19/h1-7,9-10,12-13,20-21H,8,11,14-18H2,(H3,26,27)(H,28,32)(H,29,34)/t20-,21-/m0/s1
InChIKeyKMBKFZKQQHYQCT-SFTDATJTSA-N
XLogP1.82
TPSA140.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 51.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(2S)-2-(benzylcarbamoylamino)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid
CID 67746230
benzyl N-[2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(morpholin-4-ylsulfonylamino)-4-oxobutanoyl]-cyclopropylamino]ethyl]carbamate
CID 67746098
2-[[(2S)-2-benzamido-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-4-oxobutanoyl]-cyclopropylamino]acetic acid
CID 67746073
benzyl (3R)-3-[[(2-aminoacetyl)amino]methyl]piperidine-1-carboxylate
CID 96552603
3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylic acid
CID 22350247
benzyl N-[(1-prop-2-enoylpiperidin-3-yl)methyl]carbamate
CID 166410489
benzyl N-[(2S)-1-[3-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71889018
propan-2-yl 3-(phenylmethoxycarbonylaminomethyl)piperidine-1-carboxylate
CID 143244812
benzyl N-[(2S)-1-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 97082585
benzyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-3-yl]methyl]carbamate
CID 66566800
acetic acid;methyl (2R)-2-[[(2S)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-2-(naphthalen-2-ylsulfonylamino)-4-oxobutanoyl]amino]-3-phenylpropanoate
CID 160983142
4-oxo-3-(phenylmethoxycarbonylamino)-4-pyrrolidin-1-ylbutanoic acid
CID 156690866

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-(azepin-1-yl)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-1,4-dioxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-(azepin-1-yl)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-1,4-dioxobutan-2-yl]carbamate (CID 139656024) is benzyl N-[(2S)-1-(azepin-1-yl)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-1,4-dioxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-(azepin-1-yl)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-1,4-dioxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-(azepin-1-yl)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-1,4-dioxobutan-2-yl]carbamate is [H]/N=C(\N)N1CCC[C@@H](CNC(=O)C[C@H](NC(=O)OCc2ccccc2)C(=O)N2C=CC=CC=C2)C1.
What is the InChIKey of benzyl N-[(2S)-1-(azepin-1-yl)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-1,4-dioxobutan-2-yl]carbamate?
The InChIKey is KMBKFZKQQHYQCT-SFTDATJTSA-N. The full InChI is InChI=1S/C25H32N6O4/c26-24(27)31-14-8-11-20(17-31)16-28-22(32)15-21(23(33)30-12-6-1-2-7-13-30)29-25(34)35-18-19-9-4-3-5-10-19/h1-7,9-10,12-13,20-21H,8,11,14-18H2,(H3,26,27)(H,28,32)(H,29,34)/t20-,21-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-(azepin-1-yl)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-1,4-dioxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-(azepin-1-yl)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-1,4-dioxobutan-2-yl]carbamate has a molecular weight of 480.57 g/mol, XLogP of 1.82, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-(azepin-1-yl)-4-[[(3S)-1-carbamimidoylpiperidin-3-yl]methylamino]-1,4-dioxobutan-2-yl]carbamate is sourced from PubChem (CID 139656024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).