N-(1-amino-2-methylpropylidene)-4-[4-[2-[3-amino-4-[(2-oxopiperidin-1-ium-1-ylidene)methyl]pyrrolidin-1-yl]-4-methylpyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxamide

C29H47N8O3+ — CID 91481597

About N-(1-amino-2-methylpropylidene)-4-[4-[2-[3-amino-4-[(2-oxopiperidin-1-ium-1-ylidene)methyl]pyrrolidin-1-yl]-4-methylpyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxamide

N-(1-amino-2-methylpropylidene)-4-[4-[2-[3-amino-4-[(2-oxopiperidin-1-ium-1-ylidene)methyl]pyrrolidin-1-yl]-4-methylpyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxamide (PubChem CID 91481597) has the molecular formula C29H47N8O3+ and a molecular weight of 555.75 g/mol. Its IUPAC name is N-(1-amino-2-methylpropylidene)-4-[4-[2-[3-amino-4-[(2-oxopiperidin-1-ium-1-ylidene)methyl]pyrrolidin-1-yl]-4-methylpyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxamide.

Molecular Properties

• Compound Name: N-(1-amino-2-methylpropylidene)-4-[4-[2-[3-amino-4-[(2-oxopiperidin-1-ium-1-ylidene)methyl]pyrrolidin-1-yl]-4-methylpyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxamide
• PubChem CID: 91481597
• Molecular Formula: C29H47N8O3+
• Molecular Weight: 555.75 g/mol
• Exact Mass: 555.38
• IUPAC Name: N-(1-amino-2-methylpropylidene)-4-[4-[2-[3-amino-4-[(2-oxopiperidin-1-ium-1-ylidene)methyl]pyrrolidin-1-yl]-4-methylpyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxamide
• SMILES: Cc1nc(N2CC(N)C(/C=[N+]3/CCCCC3=O)C2)ncc1OCCC(C)C1CCN(C(=O)N=C(N)C(C)C)CC1
• InChI: InChI=1S/C29H46N8O3/c1-19(2)27(31)34-29(39)35-12-8-22(9-13-35)20(3)10-14-40-25-15-32-28(33-21(25)4)37-17-23(24(30)18-37)16-36-11-6-5-7-26(36)38/h15-16,19-20,22-24H,5-14,17-18,30H2,1-4H3,(H-,31,34,39)/p+1/b36-16-
• InChIKey: YJSDVINXMRIWOV-HTVDVWKISA-O
• XLogP: 2.59
• TPSA: 143.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.75
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 N-(1-amino-2-methylpropylidene)-4-[4-[2-[3-amino-4-[(2-oxopiperidin-1-ium-1-ylidene)methyl]pyrrolidin-1-yl]-4-methylpyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxamide?

The IUPAC name of N-(1-amino-2-methylpropylidene)-4-[4-[2-[3-amino-4-[(2-oxopiperidin-1-ium-1-ylidene)methyl]pyrrolidin-1-yl]-4-methylpyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxamide (CID 91481597) is N-(1-amino-2-methylpropylidene)-4-[4-[2-[3-amino-4-[(2-oxopiperidin-1-ium-1-ylidene)methyl]pyrrolidin-1-yl]-4-methylpyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxamide.

What is the SMILES notation for N-(1-amino-2-methylpropylidene)-4-[4-[2-[3-amino-4-[(2-oxopiperidin-1-ium-1-ylidene)methyl]pyrrolidin-1-yl]-4-methylpyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxamide?

The canonical SMILES for N-(1-amino-2-methylpropylidene)-4-[4-[2-[3-amino-4-[(2-oxopiperidin-1-ium-1-ylidene)methyl]pyrrolidin-1-yl]-4-methylpyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxamide is Cc1nc(N2CC(N)C(/C=[N+]3/CCCCC3=O)C2)ncc1OCCC(C)C1CCN(C(=O)N=C(N)C(C)C)CC1.

What is the InChIKey of N-(1-amino-2-methylpropylidene)-4-[4-[2-[3-amino-4-[(2-oxopiperidin-1-ium-1-ylidene)methyl]pyrrolidin-1-yl]-4-methylpyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxamide?

The InChIKey is YJSDVINXMRIWOV-HTVDVWKISA-O. The full InChI is InChI=1S/C29H46N8O3/c1-19(2)27(31)34-29(39)35-12-8-22(9-13-35)20(3)10-14-40-25-15-32-28(33-21(25)4)37-17-23(24(30)18-37)16-36-11-6-5-7-26(36)38/h15-16,19-20,22-24H,5-14,17-18,30H2,1-4H3,(H-,31,34,39)/p+1/b36-16-.

What are the key properties of N-(1-amino-2-methylpropylidene)-4-[4-[2-[3-amino-4-[(2-oxopiperidin-1-ium-1-ylidene)methyl]pyrrolidin-1-yl]-4-methylpyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxamide?

N-(1-amino-2-methylpropylidene)-4-[4-[2-[3-amino-4-[(2-oxopiperidin-1-ium-1-ylidene)methyl]pyrrolidin-1-yl]-4-methylpyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxamide has a molecular weight of 555.75 g/mol, XLogP of 2.59, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-amino-2-methylpropylidene)-4-[4-[2-[3-amino-4-[(2-oxopiperidin-1-ium-1-ylidene)methyl]pyrrolidin-1-yl]-4-methylpyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 91481597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).