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]piperidin-4-yl]methyl]piperidine-4-carboxamide

C39H66N12O6 — CID 168851418

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]piperidin-4-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]piperidin-4-yl]methyl]piperidine-4-carboxamide (PubChem CID 168851418) has the molecular formula C39H66N12O6 and a molecular weight of 799.03 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]piperidin-4-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]piperidin-4-yl]methyl]piperidine-4-carboxamide
• PubChem CID: 168851418
• Molecular Formula: C39H66N12O6
• Molecular Weight: 799.03 g/mol
• Exact Mass: 798.52
• 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]piperidin-4-yl]methyl]piperidine-4-carboxamide
• SMILES: CC(NC(NC1CNN(C)C1)C(N)C(N)=O)N1CCC[C@@H](NC(=O)C2CCN(CC3CCN(C4CCC5C(=O)N([C@H]6CCC(=O)NC6=O)C(=O)C5C4)CC3)CC2)C1
• InChI: InChI=1S/C39H66N12O6/c1-23(43-35(33(40)34(41)53)44-27-19-42-47(2)21-27)50-13-3-4-26(22-50)45-36(54)25-11-14-48(15-12-25)20-24-9-16-49(17-10-24)28-5-6-29-30(18-28)39(57)51(38(29)56)31-7-8-32(52)46-37(31)55/h23-31,33,35,42-44H,3-22,40H2,1-2H3,(H2,41,53)(H,45,54)(H,46,52,55)/t23?,26-,27?,28?,29?,30?,31+,33?,35?/m1/s1
• InChIKey: WABASGBKNWBZLU-VNUZWZSSSA-N
• XLogP: -2.57
• TPSA: 230.81 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.03
LogP ≤ 5	-2.57
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]piperidin-4-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]piperidin-4-yl]methyl]piperidine-4-carboxamide (CID 168851418) 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]piperidin-4-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]piperidin-4-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]piperidin-4-yl]methyl]piperidine-4-carboxamide is CC(NC(NC1CNN(C)C1)C(N)C(N)=O)N1CCC[C@@H](NC(=O)C2CCN(CC3CCN(C4CCC5C(=O)N([C@H]6CCC(=O)NC6=O)C(=O)C5C4)CC3)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]piperidin-4-yl]methyl]piperidine-4-carboxamide?

The InChIKey is WABASGBKNWBZLU-VNUZWZSSSA-N. The full InChI is InChI=1S/C39H66N12O6/c1-23(43-35(33(40)34(41)53)44-27-19-42-47(2)21-27)50-13-3-4-26(22-50)45-36(54)25-11-14-48(15-12-25)20-24-9-16-49(17-10-24)28-5-6-29-30(18-28)39(57)51(38(29)56)31-7-8-32(52)46-37(31)55/h23-31,33,35,42-44H,3-22,40H2,1-2H3,(H2,41,53)(H,45,54)(H,46,52,55)/t23?,26-,27?,28?,29?,30?,31+,33?,35?/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]piperidin-4-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]piperidin-4-yl]methyl]piperidine-4-carboxamide has a molecular weight of 799.03 g/mol, XLogP of -2.57, 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]piperidin-4-yl]methyl]piperidine-4-carboxamide is sourced from PubChem (CID 168851418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).