N-[(3R)-1-[1-[[2,3-diamino-1-[(1-methylpyrazolidin-4-yl)amino]-3-oxopropyl]amino]ethyl]piperidin-3-yl]-1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperidine-4-carboxamide

C37H62N12O6 — CID 168851423

About N-[(3R)-1-[1-[[2,3-diamino-1-[(1-methylpyrazolidin-4-yl)amino]-3-oxopropyl]amino]ethyl]piperidin-3-yl]-1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperidine-4-carboxamide

N-[(3R)-1-[1-[[2,3-diamino-1-[(1-methylpyrazolidin-4-yl)amino]-3-oxopropyl]amino]ethyl]piperidin-3-yl]-1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperidine-4-carboxamide (PubChem CID 168851423) has the molecular formula C37H62N12O6 and a molecular weight of 770.98 g/mol. Its IUPAC name is N-[(3R)-1-[1-[[2,3-diamino-1-[(1-methylpyrazolidin-4-yl)amino]-3-oxopropyl]amino]ethyl]piperidin-3-yl]-1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3R)-1-[1-[[2,3-diamino-1-[(1-methylpyrazolidin-4-yl)amino]-3-oxopropyl]amino]ethyl]piperidin-3-yl]-1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperidine-4-carboxamide
• PubChem CID: 168851423
• Molecular Formula: C37H62N12O6
• Molecular Weight: 770.98 g/mol
• Exact Mass: 770.49
• IUPAC Name: N-[(3R)-1-[1-[[2,3-diamino-1-[(1-methylpyrazolidin-4-yl)amino]-3-oxopropyl]amino]ethyl]piperidin-3-yl]-1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperidine-4-carboxamide
• SMILES: CC(NC(NC1CNN(C)C1)C(N)C(N)=O)N1CCC[C@@H](NC(=O)C2CCN(CC3CN(C4CCC5C(=O)N([C@H]6CCC(=O)NC6=O)C(=O)C5C4)C3)CC2)C1
• InChI: InChI=1S/C37H62N12O6/c1-21(41-33(31(38)32(39)51)42-25-15-40-45(2)19-25)47-11-3-4-24(20-47)43-34(52)23-9-12-46(13-10-23)16-22-17-48(18-22)26-5-6-27-28(14-26)37(55)49(36(27)54)29-7-8-30(50)44-35(29)53/h21-29,31,33,40-42H,3-20,38H2,1-2H3,(H2,39,51)(H,43,52)(H,44,50,53)/t21?,24-,25?,26?,27?,28?,29+,31?,33?/m1/s1
• InChIKey: GRPHXLPZOXIQBB-OTLHBENRSA-N
• XLogP: -3.35
• TPSA: 230.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	770.98
LogP ≤ 5	-3.35
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[1-[[2,3-diamino-1-[(1-methylpyrazolidin-4-yl)amino]-3-oxopropyl]amino]ethyl]piperidin-3-yl]-1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperidine-4-carboxamide?

The IUPAC name of N-[(3R)-1-[1-[[2,3-diamino-1-[(1-methylpyrazolidin-4-yl)amino]-3-oxopropyl]amino]ethyl]piperidin-3-yl]-1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperidine-4-carboxamide (CID 168851423) is N-[(3R)-1-[1-[[2,3-diamino-1-[(1-methylpyrazolidin-4-yl)amino]-3-oxopropyl]amino]ethyl]piperidin-3-yl]-1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperidine-4-carboxamide.

What is the SMILES notation for N-[(3R)-1-[1-[[2,3-diamino-1-[(1-methylpyrazolidin-4-yl)amino]-3-oxopropyl]amino]ethyl]piperidin-3-yl]-1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperidine-4-carboxamide?

The canonical SMILES for N-[(3R)-1-[1-[[2,3-diamino-1-[(1-methylpyrazolidin-4-yl)amino]-3-oxopropyl]amino]ethyl]piperidin-3-yl]-1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperidine-4-carboxamide is CC(NC(NC1CNN(C)C1)C(N)C(N)=O)N1CCC[C@@H](NC(=O)C2CCN(CC3CN(C4CCC5C(=O)N([C@H]6CCC(=O)NC6=O)C(=O)C5C4)C3)CC2)C1.

What is the InChIKey of N-[(3R)-1-[1-[[2,3-diamino-1-[(1-methylpyrazolidin-4-yl)amino]-3-oxopropyl]amino]ethyl]piperidin-3-yl]-1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperidine-4-carboxamide?

The InChIKey is GRPHXLPZOXIQBB-OTLHBENRSA-N. The full InChI is InChI=1S/C37H62N12O6/c1-21(41-33(31(38)32(39)51)42-25-15-40-45(2)19-25)47-11-3-4-24(20-47)43-34(52)23-9-12-46(13-10-23)16-22-17-48(18-22)26-5-6-27-28(14-26)37(55)49(36(27)54)29-7-8-30(50)44-35(29)53/h21-29,31,33,40-42H,3-20,38H2,1-2H3,(H2,39,51)(H,43,52)(H,44,50,53)/t21?,24-,25?,26?,27?,28?,29+,31?,33?/m1/s1.

What are the key properties of N-[(3R)-1-[1-[[2,3-diamino-1-[(1-methylpyrazolidin-4-yl)amino]-3-oxopropyl]amino]ethyl]piperidin-3-yl]-1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperidine-4-carboxamide?

N-[(3R)-1-[1-[[2,3-diamino-1-[(1-methylpyrazolidin-4-yl)amino]-3-oxopropyl]amino]ethyl]piperidin-3-yl]-1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperidine-4-carboxamide has a molecular weight of 770.98 g/mol, XLogP of -3.35, 13 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R)-1-[1-[[2,3-diamino-1-[(1-methylpyrazolidin-4-yl)amino]-3-oxopropyl]amino]ethyl]piperidin-3-yl]-1-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-5-yl]azetidin-3-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 168851423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).