benzyl N-[(1S)-1-(1H-benzimidazol-2-yl)-5-(sulfamoylamino)pentyl]carbamate

C20H25N5O4S — CID 25217057

IUPACbenzyl N-[(1S)-1-(1H-benzimidazol-2-yl)-5-(sulfamoylamino)pentyl]carbamate
SMILESNS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H25N5O4S/c21-30(27,28)22-13-7-6-12-18(19-23-16-10-4-5-11-17(16)24-19)25-20(26)29-14-15-8-2-1-3-9-15/h1-5,8-11,18,22H,6-7,12-14H2,(H,23,24)(H,25,26)(H2,21,27,28)/t18-/m0/s1
InChIKeyDZSSEYYBKOEZBO-SFHVURJKSA-N
MW431.52 g/mol
LogP2.49
Rot. Bonds10

About benzyl N-[(1S)-1-(1H-benzimidazol-2-yl)-5-(sulfamoylamino)pentyl]carbamate

benzyl N-[(1S)-1-(1H-benzimidazol-2-yl)-5-(sulfamoylamino)pentyl]carbamate (PubChem CID 25217057) has the molecular formula C20H25N5O4S and a molecular weight of 431.52 g/mol. Its IUPAC name is benzyl N-[(1S)-1-(1H-benzimidazol-2-yl)-5-(sulfamoylamino)pentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(1S)-1-(1H-benzimidazol-2-yl)-5-(sulfamoylamino)pentyl]carbamate
PubChem CID25217057
Molecular FormulaC20H25N5O4S
Molecular Weight431.52 g/mol
Exact Mass431.16
IUPAC Namebenzyl N-[(1S)-1-(1H-benzimidazol-2-yl)-5-(sulfamoylamino)pentyl]carbamate
SMILESNS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H25N5O4S/c21-30(27,28)22-13-7-6-12-18(19-23-16-10-4-5-11-17(16)24-19)25-20(26)29-14-15-8-2-1-3-9-15/h1-5,8-11,18,22H,6-7,12-14H2,(H,23,24)(H,25,26)(H2,21,27,28)/t18-/m0/s1
InChIKeyDZSSEYYBKOEZBO-SFHVURJKSA-N
XLogP2.49
TPSA139.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(R)-4-{4-[3-(1H-Benzoimidazol-2-ylamino)-propylamino]-5-methyl-2-oxo-2H-pyrimidin-1-yl}-3-benzyloxycarbonylamino-butyric acid
CID 44291131
(R)-4-{4-[4-(1H-Benzoimidazol-2-ylamino)-piperidin-1-yl]-5-methyl-2-oxo-2H-pyrimidin-1-yl}-3-benzyloxycarbonylamino-butyric acid
CID 44291564
(S)-3-{4-[4-(1H-Benzoimidazol-2-ylamino)-piperidin-1-yl]-5-methyl-2-oxo-2H-pyrimidin-1-yl}-2-benzyloxycarbonylamino-propionic acid
CID 44292357
(S)-benzyl 5-(sulfamoylamino)-1-(5-(thiophen-2-yl)-1H-benzo[d]imidazol-2-yl)pentylcarbamate
CID 42601488
(S)-3-(4-{4-[2-(1H-Benzoimidazol-2-ylamino)-ethyl]-piperidin-1-yl}-5-methyl-2-oxo-2H-pyrimidin-1-yl)-2-benzyloxycarbonylamino-propionic acid
CID 44291130
(S)-3-(4-{4-[(1H-Benzoimidazol-2-ylamino)-methyl]-piperidin-1-yl}-5-methyl-2-oxo-2H-pyrimidin-1-yl)-2-benzyloxycarbonylamino-propionic acid
CID 44291499
(S)-benzyl 1-(2-phenyl-1H-imidazol-4-yl)-5-(sulfamoylamino)pentylcarbamate
CID 44572654
benzyl 4-(1H-benzimidazol-2-ylmethyl)piperidine-1-carboxylate
CID 16109385
(S)-3-(4-{4-[(1H-Benzoimidazol-2-ylamino)-methyl]-piperidin-1-yl}-2-oxo-5-phenethyl-2H-pyrimidin-1-yl)-2-benzyloxycarbonylamino-propionic acid
CID 44291493
(S)-3-{4-[3-(1H-Benzoimidazol-2-ylamino)-propylamino]-5-methyl-2-oxo-2H-pyrimidin-1-yl}-2-benzyloxycarbonylamino-propionic acid
CID 44291580
(R)-4-(4-{4-[2-(1H-Benzoimidazol-2-ylamino)-ethyl]-piperidin-1-yl}-5-methyl-2-oxo-2H-pyrimidin-1-yl)-3-benzyloxycarbonylamino-butyric acid
CID 44291622
(S)-3-{4-[4-(1H-Benzoimidazol-2-yl)-piperidin-1-yl]-5-methyl-2-oxo-2H-pyrimidin-1-yl}-2-benzyloxycarbonylamino-propionic acid
CID 44291659

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(1S)-1-(1H-benzimidazol-2-yl)-5-(sulfamoylamino)pentyl]carbamate?
The IUPAC name of benzyl N-[(1S)-1-(1H-benzimidazol-2-yl)-5-(sulfamoylamino)pentyl]carbamate (CID 25217057) is benzyl N-[(1S)-1-(1H-benzimidazol-2-yl)-5-(sulfamoylamino)pentyl]carbamate.
What is the SMILES notation for benzyl N-[(1S)-1-(1H-benzimidazol-2-yl)-5-(sulfamoylamino)pentyl]carbamate?
The canonical SMILES for benzyl N-[(1S)-1-(1H-benzimidazol-2-yl)-5-(sulfamoylamino)pentyl]carbamate is NS(=O)(=O)NCCCC[C@H](NC(=O)OCc1ccccc1)c1nc2ccccc2[nH]1.
What is the InChIKey of benzyl N-[(1S)-1-(1H-benzimidazol-2-yl)-5-(sulfamoylamino)pentyl]carbamate?
The InChIKey is DZSSEYYBKOEZBO-SFHVURJKSA-N. The full InChI is InChI=1S/C20H25N5O4S/c21-30(27,28)22-13-7-6-12-18(19-23-16-10-4-5-11-17(16)24-19)25-20(26)29-14-15-8-2-1-3-9-15/h1-5,8-11,18,22H,6-7,12-14H2,(H,23,24)(H,25,26)(H2,21,27,28)/t18-/m0/s1.
What are the key properties of benzyl N-[(1S)-1-(1H-benzimidazol-2-yl)-5-(sulfamoylamino)pentyl]carbamate?
benzyl N-[(1S)-1-(1H-benzimidazol-2-yl)-5-(sulfamoylamino)pentyl]carbamate has a molecular weight of 431.52 g/mol, XLogP of 2.49, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(1S)-1-(1H-benzimidazol-2-yl)-5-(sulfamoylamino)pentyl]carbamate is sourced from PubChem (CID 25217057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).