2-(3H-benzimidazol-5-yl)-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]acetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-3-(1,1-dimethylpiperidin-1-ium-4-yl)propanamide

C50H73N18O9S+ — CID 90745468

IUPAC2-(3H-benzimidazol-5-yl)-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]acetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-3-(1,1-dimethylpiperidin-1-ium-4-yl)propanamide
SMILESC[N+]1(C)CCC(CCC(=O)N[C@H]2CCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c3nccs3)C2=O)CC1.Cc1nc(C(=O)[C@H](CCCN=C(N)N)NC(=O)CN2CCC[C@H](NC(=O)Cc3ccc4nc[nH]c4c3)C2=O)no1
InChIInChI=1S/C25H32N10O5.C25H40N8O4S/c1-14-31-23(34-40-14)22(38)17(4-2-8-28-25(26)27)32-21(37)12-35-9-3-5-18(24(35)39)33-20(36)11-15-6-7-16-19(10-15)30-13-29-16;1-33(2)13-8-17(9-14-33)5-6-20(34)31-19-7-12-32(24(19)37)16-21(35)30-18(4-3-10-29-25(26)27)22(36)23-28-11-15-38-23/h6-7,10,13,17-18H,2-5,8-9,11-12H2,1H3,(H,29,30)(H,32,37)(H,33,36)(H4,26,27,28);11,15,17-19H,3-10,12-14,16H2,1-2H3,(H5-,26,27,29,30,31,34,35)/p+1/t17-,18-;18-,19-/m00/s1
InChIKeyMIKOBKAKXGOLAZ-WYTBXHOFSA-O
MW1102.32 g/mol
LogP-0.83
Rot. Bonds25

About 2-(3H-benzimidazol-5-yl)-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]acetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-3-(1,1-dimethylpiperidin-1-ium-4-yl)propanamide

2-(3H-benzimidazol-5-yl)-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]acetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-3-(1,1-dimethylpiperidin-1-ium-4-yl)propanamide (PubChem CID 90745468) has the molecular formula C50H73N18O9S+ and a molecular weight of 1102.32 g/mol. Its IUPAC name is 2-(3H-benzimidazol-5-yl)-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]acetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-3-(1,1-dimethylpiperidin-1-ium-4-yl)propanamide.

Molecular Properties

Compound Name2-(3H-benzimidazol-5-yl)-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]acetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-3-(1,1-dimethylpiperidin-1-ium-4-yl)propanamide
PubChem CID90745468
Molecular FormulaC50H73N18O9S+
Molecular Weight1102.32 g/mol
Exact Mass1101.55
IUPAC Name2-(3H-benzimidazol-5-yl)-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]acetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-3-(1,1-dimethylpiperidin-1-ium-4-yl)propanamide
SMILESC[N+]1(C)CCC(CCC(=O)N[C@H]2CCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c3nccs3)C2=O)CC1.Cc1nc(C(=O)[C@H](CCCN=C(N)N)NC(=O)CN2CCC[C@H](NC(=O)Cc3ccc4nc[nH]c4c3)C2=O)no1
InChIInChI=1S/C25H32N10O5.C25H40N8O4S/c1-14-31-23(34-40-14)22(38)17(4-2-8-28-25(26)27)32-21(37)12-35-9-3-5-18(24(35)39)33-20(36)11-15-6-7-16-19(10-15)30-13-29-16;1-33(2)13-8-17(9-14-33)5-6-20(34)31-19-7-12-32(24(19)37)16-21(35)30-18(4-3-10-29-25(26)27)22(36)23-28-11-15-38-23/h6-7,10,13,17-18H,2-5,8-9,11-12H2,1H3,(H,29,30)(H,32,37)(H,33,36)(H4,26,27,28);11,15,17-19H,3-10,12-14,16H2,1-2H3,(H5-,26,27,29,30,31,34,35)/p+1/t17-,18-;18-,19-/m00/s1
InChIKeyMIKOBKAKXGOLAZ-WYTBXHOFSA-O
XLogP-0.83
TPSA400.45 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001102.32
LogP ≤ 5-0.83
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-(3H-benzimidazol-5-yl)-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]acetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-3-(1,1-dimethylpiperidin-1-ium-4-yl)propanamide with MolForge

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Related Compounds

2-(1-thieno[3,2-d]pyrimidin-4-ylpiperidin-4-yl)-N-[6-(thiophene-3-carbonyl)-1H-benzimidazol-2-yl]-1,3-thiazole-4-carboxamide
CID 25069929
2-[1-(4,6-dimethoxy-1,3,5-triazin-2-yl)piperidin-4-yl]-N-[6-(thiophene-3-carbonyl)-1H-benzimidazol-2-yl]-1,3-thiazole-4-carboxamide
CID 25069930
N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-(7H-purin-6-yl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 25070571
1-[(2R)-4-[4-(6-acetyl-1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
CID 89725963
N-(6-benzoyl-1H-benzimidazol-2-yl)-2-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]-1,3-thiazole-4-carboxamide
CID 44433805
1-[4-[4-(6-acetyl-1H-benzimidazol-2-yl)-2-(trifluoromethyl)-1,3-thiazol-5-yl]-2-methylpiperazin-1-yl]-2-imidazo[4,5-b]pyridin-3-ylethanone
CID 117740235
CID 160568688
CID 160568688
N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[2-oxo-3-(2-piperidin-4-ylethyl)-1-pyridinyl]acetamide;N-[(2S)-1-(1,3-benzothiazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[2-oxo-3-(3-piperidin-4-ylpropyl)pyrazin-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[2-methyl-6-oxo-5-(3-piperidin-4-ylpropyl)pyrimidin-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]-2-[2-oxo-3-(3-piperidin-4-ylpropyl)pyrazin-1-yl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentan-2-yl]-2-[3-[2-(1H-imidazol-5-yl)ethyl]-5-methyl-2-oxo-1-pyridinyl]acetamide;N-[(2S)-5-(diaminomethylideneamino)-1-oxo-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentan-2-yl]-2-[3-[2-(1H-imidazol-5-yl)ethyl]-2-oxo-1-pyridinyl]acetamide
CID 161149463
[2-(2-phenylethyl)-3H-benzimidazol-5-yl]-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 49784571
(2-benzyl-3H-benzimidazol-5-yl)-[3-[4-(1,3-thiazole-2-carbonyl)piperazin-1-yl]azetidin-1-yl]methanone
CID 49784572
methyl N-[1-[2-[6-[2-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-thiazol-5-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 49846747
methyl N-[1-[2-[5-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1,3-thiazole-2-carbonyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 49847032

Frequently Asked Questions

What is the IUPAC name of 2-(3H-benzimidazol-5-yl)-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]acetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-3-(1,1-dimethylpiperidin-1-ium-4-yl)propanamide?
The IUPAC name of 2-(3H-benzimidazol-5-yl)-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]acetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-3-(1,1-dimethylpiperidin-1-ium-4-yl)propanamide (CID 90745468) is 2-(3H-benzimidazol-5-yl)-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]acetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-3-(1,1-dimethylpiperidin-1-ium-4-yl)propanamide.
What is the SMILES notation for 2-(3H-benzimidazol-5-yl)-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]acetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-3-(1,1-dimethylpiperidin-1-ium-4-yl)propanamide?
The canonical SMILES for 2-(3H-benzimidazol-5-yl)-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]acetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-3-(1,1-dimethylpiperidin-1-ium-4-yl)propanamide is C[N+]1(C)CCC(CCC(=O)N[C@H]2CCN(CC(=O)N[C@@H](CCCN=C(N)N)C(=O)c3nccs3)C2=O)CC1.Cc1nc(C(=O)[C@H](CCCN=C(N)N)NC(=O)CN2CCC[C@H](NC(=O)Cc3ccc4nc[nH]c4c3)C2=O)no1.
What is the InChIKey of 2-(3H-benzimidazol-5-yl)-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]acetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-3-(1,1-dimethylpiperidin-1-ium-4-yl)propanamide?
The InChIKey is MIKOBKAKXGOLAZ-WYTBXHOFSA-O. The full InChI is InChI=1S/C25H32N10O5.C25H40N8O4S/c1-14-31-23(34-40-14)22(38)17(4-2-8-28-25(26)27)32-21(37)12-35-9-3-5-18(24(35)39)33-20(36)11-15-6-7-16-19(10-15)30-13-29-16;1-33(2)13-8-17(9-14-33)5-6-20(34)31-19-7-12-32(24(19)37)16-21(35)30-18(4-3-10-29-25(26)27)22(36)23-28-11-15-38-23/h6-7,10,13,17-18H,2-5,8-9,11-12H2,1H3,(H,29,30)(H,32,37)(H,33,36)(H4,26,27,28);11,15,17-19H,3-10,12-14,16H2,1-2H3,(H5-,26,27,29,30,31,34,35)/p+1/t17-,18-;18-,19-/m00/s1.
What are the key properties of 2-(3H-benzimidazol-5-yl)-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]acetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-3-(1,1-dimethylpiperidin-1-ium-4-yl)propanamide?
2-(3H-benzimidazol-5-yl)-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]acetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-3-(1,1-dimethylpiperidin-1-ium-4-yl)propanamide has a molecular weight of 1102.32 g/mol, XLogP of -0.83, 25 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-benzimidazol-5-yl)-N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-(5-methyl-1,2,4-oxadiazol-3-yl)-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-oxopiperidin-3-yl]acetamide;N-[(3S)-1-[2-[[(2S)-5-(diaminomethylideneamino)-1-oxo-1-(1,3-thiazol-2-yl)pentan-2-yl]amino]-2-oxoethyl]-2-oxopyrrolidin-3-yl]-3-(1,1-dimethylpiperidin-1-ium-4-yl)propanamide is sourced from PubChem (CID 90745468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).