2-methylpropyl N-[[5-[(2R,5R)-2,5-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2-pyridinyl]methyl]carbamate

About 2-methylpropyl N-[[5-[(2R,5R)-2,5-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2-pyridinyl]methyl]carbamate

2-methylpropyl N-[[5-[(2R,5R)-2,5-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2-pyridinyl]methyl]carbamate (PubChem CID 140670961) has the molecular formula C51H67N11O8 and a molecular weight of 962.17 g/mol. Its IUPAC name is 2-methylpropyl N-[[5-[(2R,5R)-2,5-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Name	2-methylpropyl N-[[5-[(2R,5R)-2,5-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2-pyridinyl]methyl]carbamate
PubChem CID	140670961
Molecular Formula	C51H67N11O8
Molecular Weight	962.17 g/mol
Exact Mass	961.52
IUPAC Name	2-methylpropyl N-[[5-[(2R,5R)-2,5-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2-pyridinyl]methyl]carbamate
SMILES	COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(CNC(=O)OCC(C)C)nc3)cc2[nH]1)C(C)C
InChI	InChI=1S/C51H67N11O8/c1-28(2)27-70-49(65)53-25-33-15-16-34(26-52-33)62-39(31-13-17-35-37(23-31)56-45(54-35)41-11-9-21-60(41)47(63)43(29(3)4)58-50(66)68-7)19-20-40(62)32-14-18-36-38(24-32)57-46(55-36)42-12-10-22-61(42)48(64)44(30(5)6)59-51(67)69-8/h13-18,23-24,26,28-30,39-44H,9-12,19-22,25,27H2,1-8H3,(H,53,65)(H,54,56)(H,55,57)(H,58,66)(H,59,67)/t39-,40-,41+,42+,43+,44+/m1/s1
InChIKey	FVDSALKQOYAZJX-CNGYLHDYSA-N
XLogP	7.89
TPSA	229.10 Å²
H-Bond Donors	5
H-Bond Acceptors	12
Rotatable Bonds	15
Heavy Atoms	70
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	962.17
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[[5-[(2R,5R)-2,5-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2-pyridinyl]methyl]carbamate?

The IUPAC name of 2-methylpropyl N-[[5-[(2R,5R)-2,5-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2-pyridinyl]methyl]carbamate (CID 140670961) is 2-methylpropyl N-[[5-[(2R,5R)-2,5-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2-pyridinyl]methyl]carbamate.

What is the SMILES notation for 2-methylpropyl N-[[5-[(2R,5R)-2,5-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2-pyridinyl]methyl]carbamate?

The canonical SMILES for 2-methylpropyl N-[[5-[(2R,5R)-2,5-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2-pyridinyl]methyl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]c5c4)N3c3ccc(CNC(=O)OCC(C)C)nc3)cc2[nH]1)C(C)C.

What is the InChIKey of 2-methylpropyl N-[[5-[(2R,5R)-2,5-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2-pyridinyl]methyl]carbamate?

The InChIKey is FVDSALKQOYAZJX-CNGYLHDYSA-N. The full InChI is InChI=1S/C51H67N11O8/c1-28(2)27-70-49(65)53-25-33-15-16-34(26-52-33)62-39(31-13-17-35-37(23-31)56-45(54-35)41-11-9-21-60(41)47(63)43(29(3)4)58-50(66)68-7)19-20-40(62)32-14-18-36-38(24-32)57-46(55-36)42-12-10-22-61(42)48(64)44(30(5)6)59-51(67)69-8/h13-18,23-24,26,28-30,39-44H,9-12,19-22,25,27H2,1-8H3,(H,53,65)(H,54,56)(H,55,57)(H,58,66)(H,59,67)/t39-,40-,41+,42+,43+,44+/m1/s1.

What are the key properties of 2-methylpropyl N-[[5-[(2R,5R)-2,5-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2-pyridinyl]methyl]carbamate?

2-methylpropyl N-[[5-[(2R,5R)-2,5-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2-pyridinyl]methyl]carbamate has a molecular weight of 962.17 g/mol, XLogP of 7.89, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[[5-[(2R,5R)-2,5-bis[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-1-yl]-2-pyridinyl]methyl]carbamate is sourced from PubChem (CID 140670961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).