methyl N-[(2S)-1-[(3S)-3-[[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C26H42N6O5 — CID 58185239

IUPACmethyl N-[(2S)-1-[(3S)-3-[[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CC[C@H](C(=O)NCc2cnc([C@@H]3CCCN3C(=O)[C@@H](C)C(C)C)[nH]2)C1)C(C)C
InChIInChI=1S/C26H42N6O5/c1-15(2)17(5)24(34)32-10-7-8-20(32)22-27-12-19(29-22)13-28-23(33)18-9-11-31(14-18)25(35)21(16(3)4)30-26(36)37-6/h12,15-18,20-21H,7-11,13-14H2,1-6H3,(H,27,29)(H,28,33)(H,30,36)/t17-,18-,20-,21-/m0/s1
InChIKeyRBDDQZPBGIFZQN-QIJZPMMNSA-N
MW518.66 g/mol
LogP2.21
Rot. Bonds9

About methyl N-[(2S)-1-[(3S)-3-[[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(3S)-3-[[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 58185239) has the molecular formula C26H42N6O5 and a molecular weight of 518.66 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(3S)-3-[[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(3S)-3-[[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID58185239
Molecular FormulaC26H42N6O5
Molecular Weight518.66 g/mol
Exact Mass518.32
IUPAC Namemethyl N-[(2S)-1-[(3S)-3-[[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CC[C@H](C(=O)NCc2cnc([C@@H]3CCCN3C(=O)[C@@H](C)C(C)C)[nH]2)C1)C(C)C
InChIInChI=1S/C26H42N6O5/c1-15(2)17(5)24(34)32-10-7-8-20(32)22-27-12-19(29-22)13-28-23(33)18-9-11-31(14-18)25(35)21(16(3)4)30-26(36)37-6/h12,15-18,20-21H,7-11,13-14H2,1-6H3,(H,27,29)(H,28,33)(H,30,36)/t17-,18-,20-,21-/m0/s1
InChIKeyRBDDQZPBGIFZQN-QIJZPMMNSA-N
XLogP2.21
TPSA136.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl N-[(2S)-1-[(3S)-3-[[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

methyl N-[(2R)-1-[(2S)-2-[5-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 118716053
methyl N-[1-[2-(5-ethyl-1H-imidazol-2-yl)-4,4-difluoropyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 123894497
8-[(2-butyl-1H-imidazol-4-yl)methyl]-3-isopropyl-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 26134778
(3aS,6aR)-2-(1H-imidazole-5-carbonyl)-5-propan-2-yl-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 134689477
methyl 3-acetamido-2-[[(3S)-3-ethyl-1-[[(2S)-1-[2-(1H-imidazol-5-yl)acetyl]pyrrolidin-2-yl]methyl]pyrrolidine-2-carbonyl]amino]propanoate
CID 22872476
tert-butyl N-[3-methyl-1-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 23138213
methyl N-[(2S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-1H-imidazol-5-yl]buta-1,3-diynyl]-1H-imidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 53262479
methyl N-[(2S)-1-[(2S)-2-(5-buta-1,3-diynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 57385076
methyl N-[(2S)-1-[(2S)-2-(5-hexa-1,3,5-triynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 57385077
methyl N-[(2R)-1-[(2R)-2-[5-[6-[2-[(2R)-1-[(2R)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]hexa-1,3,5-triynyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 57387377
methyl N-[(2S)-1-[(2S)-2-[5-[[[(3S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidine-3-carbonyl]amino]methyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 58185217
(2S)-1-[(2S)-2-[[[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methylamino]methyl]pyrrolidin-1-yl]-2,3-dimethylbutan-1-one
CID 58185505

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(3S)-3-[[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(3S)-3-[[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 58185239) is methyl N-[(2S)-1-[(3S)-3-[[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(3S)-3-[[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(3S)-3-[[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CC[C@H](C(=O)NCc2cnc([C@@H]3CCCN3C(=O)[C@@H](C)C(C)C)[nH]2)C1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(3S)-3-[[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is RBDDQZPBGIFZQN-QIJZPMMNSA-N. The full InChI is InChI=1S/C26H42N6O5/c1-15(2)17(5)24(34)32-10-7-8-20(32)22-27-12-19(29-22)13-28-23(33)18-9-11-31(14-18)25(35)21(16(3)4)30-26(36)37-6/h12,15-18,20-21H,7-11,13-14H2,1-6H3,(H,27,29)(H,28,33)(H,30,36)/t17-,18-,20-,21-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(3S)-3-[[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(3S)-3-[[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 518.66 g/mol, XLogP of 2.21, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(3S)-3-[[2-[(2S)-1-[(2S)-2,3-dimethylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]methylcarbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58185239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).