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

C27H43N8O3+ — CID 91508791

About N-(1-amino-2-methylpropylidene)-4-[4-[2-[3-amino-4-(2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-1-yl]pyrimidin-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)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxamide (PubChem CID 91508791) has the molecular formula C27H43N8O3+ and a molecular weight of 527.69 g/mol. Its IUPAC name is N-(1-amino-2-methylpropylidene)-4-[4-[2-[3-amino-4-(2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-1-yl]pyrimidin-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)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxamide
• PubChem CID: 91508791
• Molecular Formula: C27H43N8O3+
• Molecular Weight: 527.69 g/mol
• Exact Mass: 527.35
• IUPAC Name: N-(1-amino-2-methylpropylidene)-4-[4-[2-[3-amino-4-(2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxamide
• SMILES: CC(C)C(N)=NC(=O)N1CCC(C(C)CCOc2cnc(N3C/C(=[N+]4/CCCCC4=O)C(N)C3)nc2)CC1
• InChI: InChI=1S/C27H42N8O3/c1-18(2)25(29)32-27(37)33-11-7-20(8-12-33)19(3)9-13-38-21-14-30-26(31-15-21)34-16-22(28)23(17-34)35-10-5-4-6-24(35)36/h14-15,18-20,22H,4-13,16-17,28H2,1-3H3,(H-,29,32,37)/p+1/b35-23+
• InChIKey: QSUQDRUMYOQXDC-QCFMCPCVSA-O
• XLogP: 2.04
• TPSA: 143.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.69
LogP ≤ 5	2.04
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)pyrrolidin-1-yl]pyrimidin-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)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxamide (CID 91508791) is N-(1-amino-2-methylpropylidene)-4-[4-[2-[3-amino-4-(2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-1-yl]pyrimidin-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)pyrrolidin-1-yl]pyrimidin-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)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxamide is CC(C)C(N)=NC(=O)N1CCC(C(C)CCOc2cnc(N3C/C(=[N+]4/CCCCC4=O)C(N)C3)nc2)CC1.

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

The InChIKey is QSUQDRUMYOQXDC-QCFMCPCVSA-O. The full InChI is InChI=1S/C27H42N8O3/c1-18(2)25(29)32-27(37)33-11-7-20(8-12-33)19(3)9-13-38-21-14-30-26(31-15-21)34-16-22(28)23(17-34)35-10-5-4-6-24(35)36/h14-15,18-20,22H,4-13,16-17,28H2,1-3H3,(H-,29,32,37)/p+1/b35-23+.

What are the key properties of N-(1-amino-2-methylpropylidene)-4-[4-[2-[3-amino-4-(2-oxopiperidin-1-ium-1-ylidene)pyrrolidin-1-yl]pyrimidin-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)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxamide has a molecular weight of 527.69 g/mol, XLogP of 2.04, 7 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)pyrrolidin-1-yl]pyrimidin-5-yl]oxybutan-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 91508791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).