tert-butyl N-[1-[5-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(4-methyl-2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-3-yl]carbamate

C33H53N8O5+ — CID 91117141

About tert-butyl N-[1-[5-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(4-methyl-2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[5-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(4-methyl-2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-3-yl]carbamate (PubChem CID 91117141) has the molecular formula C33H53N8O5+ and a molecular weight of 641.84 g/mol. Its IUPAC name is tert-butyl N-[1-[5-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(4-methyl-2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[5-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(4-methyl-2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-3-yl]carbamate
• PubChem CID: 91117141
• Molecular Formula: C33H53N8O5+
• Molecular Weight: 641.84 g/mol
• Exact Mass: 641.41
• IUPAC Name: tert-butyl N-[1-[5-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(4-methyl-2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-3-yl]carbamate
• SMILES: CC1CC/[N+](=C2\CN(c3ncc(OCCC(C)C4CCN(C(=O)N=C(N)C(C)C)CC4)cn3)CC2NC(=O)OC(C)(C)C)C(=O)C1
• InChI: InChI=1S/C33H52N8O5/c1-21(2)29(34)38-31(43)39-12-9-24(10-13-39)23(4)11-15-45-25-17-35-30(36-18-25)40-19-26(37-32(44)46-33(5,6)7)27(20-40)41-14-8-22(3)16-28(41)42/h17-18,21-24,26H,8-16,19-20H2,1-7H3,(H2-,34,37,38,43,44)/p+1/b41-27-
• InChIKey: MNDWPZTVUHFFAX-CBALNBDPSA-O
• XLogP: 3.85
• TPSA: 155.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	641.84
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[5-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(4-methyl-2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[5-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(4-methyl-2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-3-yl]carbamate (CID 91117141) is tert-butyl N-[1-[5-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(4-methyl-2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[5-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(4-methyl-2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[5-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(4-methyl-2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-3-yl]carbamate is CC1CC/[N+](=C2\CN(c3ncc(OCCC(C)C4CCN(C(=O)N=C(N)C(C)C)CC4)cn3)CC2NC(=O)OC(C)(C)C)C(=O)C1.

What is the InChIKey of tert-butyl N-[1-[5-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(4-methyl-2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-3-yl]carbamate?

The InChIKey is MNDWPZTVUHFFAX-CBALNBDPSA-O. The full InChI is InChI=1S/C33H52N8O5/c1-21(2)29(34)38-31(43)39-12-9-24(10-13-39)23(4)11-15-45-25-17-35-30(36-18-25)40-19-26(37-32(44)46-33(5,6)7)27(20-40)41-14-8-22(3)16-28(41)42/h17-18,21-24,26H,8-16,19-20H2,1-7H3,(H2-,34,37,38,43,44)/p+1/b41-27-.

What are the key properties of tert-butyl N-[1-[5-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(4-methyl-2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-3-yl]carbamate?

tert-butyl N-[1-[5-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(4-methyl-2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-3-yl]carbamate has a molecular weight of 641.84 g/mol, XLogP of 3.85, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[5-[3-[1-[(1-amino-2-methylpropylidene)carbamoyl]piperidin-4-yl]butoxy]pyrimidin-2-yl]-4-(4-methyl-2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 91117141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).