N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide

C37H66N6O6 — CID 58650492

About N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide

N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide (PubChem CID 58650492) has the molecular formula C37H66N6O6 and a molecular weight of 690.97 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
• PubChem CID: 58650492
• Molecular Formula: C37H66N6O6
• Molecular Weight: 690.97 g/mol
• Exact Mass: 690.50
• IUPAC Name: N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide
• SMILES: COC[C@@H]1CC[C@@H](COC)N1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C)C(C)(C)C
• InChI: InChI=1S/C37H66N6O6/c1-25(2)31(40(7)36(47)32(37(3,4)5)38-33(44)28-14-10-11-19-39(28)6)22-41-20-12-15-29(41)34(45)42-21-13-16-30(42)35(46)43-26(23-48-8)17-18-27(43)24-49-9/h25-32H,10-24H2,1-9H3,(H,38,44)/t26-,27-,28?,29-,30-,31+,32+/m0/s1
• InChIKey: XSRVZINPROVPDA-WLVDLBDESA-N
• XLogP: 2.59
• TPSA: 114.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	690.97
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide (CID 58650492) is N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide is COC[C@@H]1CC[C@@H](COC)N1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C[C@H](C(C)C)N(C)C(=O)[C@@H](NC(=O)C1CCCCN1C)C(C)(C)C.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide?

The InChIKey is XSRVZINPROVPDA-WLVDLBDESA-N. The full InChI is InChI=1S/C37H66N6O6/c1-25(2)31(40(7)36(47)32(37(3,4)5)38-33(44)28-14-10-11-19-39(28)6)22-41-20-12-15-29(41)34(45)42-21-13-16-30(42)35(46)43-26(23-48-8)17-18-27(43)24-49-9/h25-32H,10-24H2,1-9H3,(H,38,44)/t26-,27-,28?,29-,30-,31+,32+/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide?

N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide has a molecular weight of 690.97 g/mol, XLogP of 2.59, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-[(2S)-2-[(2S)-2-[(2S,5S)-2,5-bis(methoxymethyl)pyrrolidine-1-carbonyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]-3-methylbutan-2-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]-1-methylpiperidine-2-carboxamide is sourced from PubChem (CID 58650492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).