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

C27H43N7O7 — CID 58185217

IUPACmethyl 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
SMILESCOC(=O)N[C@H](C(=O)N1CC[C@H](C(=O)NCc2cnc([C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]2)C1)C(C)C
InChIInChI=1S/C27H43N7O7/c1-15(2)20(31-26(38)40-5)24(36)33-11-9-17(14-33)23(35)29-13-18-12-28-22(30-18)19-8-7-10-34(19)25(37)21(16(3)4)32-27(39)41-6/h12,15-17,19-21H,7-11,13-14H2,1-6H3,(H,28,30)(H,29,35)(H,31,38)(H,32,39)/t17-,19-,20-,21-/m0/s1
InChIKeyACHBVRLHKZAVBN-VMXMFDLUSA-N
MW577.68 g/mol
LogP1.30
Rot. Bonds10

About 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

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 (PubChem CID 58185217) has the molecular formula C27H43N7O7 and a molecular weight of 577.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID58185217
Molecular FormulaC27H43N7O7
Molecular Weight577.68 g/mol
Exact Mass577.32
IUPAC Namemethyl 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
SMILESCOC(=O)N[C@H](C(=O)N1CC[C@H](C(=O)NCc2cnc([C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]2)C1)C(C)C
InChIInChI=1S/C27H43N7O7/c1-15(2)20(31-26(38)40-5)24(36)33-11-9-17(14-33)23(35)29-13-18-12-28-22(30-18)19-8-7-10-34(19)25(37)21(16(3)4)32-27(39)41-6/h12,15-17,19-21H,7-11,13-14H2,1-6H3,(H,28,30)(H,29,35)(H,31,38)(H,32,39)/t17-,19-,20-,21-/m0/s1
InChIKeyACHBVRLHKZAVBN-VMXMFDLUSA-N
XLogP1.30
TPSA175.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.68
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)N[C@H](C(=O)N1CC[C@H](C(=O)NCc2cnc([C@@H]3CCCN3C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]2)C1)C(C)C.
What is the InChIKey of 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?
The InChIKey is ACHBVRLHKZAVBN-VMXMFDLUSA-N. The full InChI is InChI=1S/C27H43N7O7/c1-15(2)20(31-26(38)40-5)24(36)33-11-9-17(14-33)23(35)29-13-18-12-28-22(30-18)19-8-7-10-34(19)25(37)21(16(3)4)32-27(39)41-6/h12,15-17,19-21H,7-11,13-14H2,1-6H3,(H,28,30)(H,29,35)(H,31,38)(H,32,39)/t17-,19-,20-,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 577.68 g/mol, XLogP of 1.30, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58185217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).