N-[(3R)-1-[1-[[2,3-diamino-1-[(3-methyl-1,2-thiazolidin-5-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

C39H65N11O6S — CID 168851426

About N-[(3R)-1-[1-[[2,3-diamino-1-[(3-methyl-1,2-thiazolidin-5-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-[(3-methyl-1,2-thiazolidin-5-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 168851426) has the molecular formula C39H65N11O6S and a molecular weight of 816.09 g/mol. Its IUPAC name is N-[(3R)-1-[1-[[2,3-diamino-1-[(3-methyl-1,2-thiazolidin-5-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-[(3-methyl-1,2-thiazolidin-5-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: 168851426
• Molecular Formula: C39H65N11O6S
• Molecular Weight: 816.09 g/mol
• Exact Mass: 815.48
• IUPAC Name: N-[(3R)-1-[1-[[2,3-diamino-1-[(3-methyl-1,2-thiazolidin-5-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: CC1CC(NC(NC(C)N2CCC[C@@H](NC(=O)C3CCN(CC4CCN(C5CCC6C(=O)N([C@H]7CCC(=O)NC7=O)C(=O)C6C5)CC4)CC3)C2)C(N)C(N)=O)SN1
• InChI: InChI=1S/C39H65N11O6S/c1-22-18-32(57-46-22)45-35(33(40)34(41)52)42-23(2)49-13-3-4-26(21-49)43-36(53)25-11-14-47(15-12-25)20-24-9-16-48(17-10-24)27-5-6-28-29(19-27)39(56)50(38(28)55)30-7-8-31(51)44-37(30)54/h22-30,32-33,35,42,45-46H,3-21,40H2,1-2H3,(H2,41,52)(H,43,53)(H,44,51,54)/t22?,23?,26-,27?,28?,29?,30+,32?,33?,35?/m1/s1
• InChIKey: IDUSDSVNJSVYNF-WHDDJPQOSA-N
• XLogP: -1.03
• TPSA: 227.57 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	816.09
LogP ≤ 5	-1.03
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-[1-[[2,3-diamino-1-[(3-methyl-1,2-thiazolidin-5-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-[(3-methyl-1,2-thiazolidin-5-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 168851426) is N-[(3R)-1-[1-[[2,3-diamino-1-[(3-methyl-1,2-thiazolidin-5-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-[(3-methyl-1,2-thiazolidin-5-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-[(3-methyl-1,2-thiazolidin-5-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 CC1CC(NC(NC(C)N2CCC[C@@H](NC(=O)C3CCN(CC4CCN(C5CCC6C(=O)N([C@H]7CCC(=O)NC7=O)C(=O)C6C5)CC4)CC3)C2)C(N)C(N)=O)SN1.

What is the InChIKey of N-[(3R)-1-[1-[[2,3-diamino-1-[(3-methyl-1,2-thiazolidin-5-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 IDUSDSVNJSVYNF-WHDDJPQOSA-N. The full InChI is InChI=1S/C39H65N11O6S/c1-22-18-32(57-46-22)45-35(33(40)34(41)52)42-23(2)49-13-3-4-26(21-49)43-36(53)25-11-14-47(15-12-25)20-24-9-16-48(17-10-24)27-5-6-28-29(19-27)39(56)50(38(28)55)30-7-8-31(51)44-37(30)54/h22-30,32-33,35,42,45-46H,3-21,40H2,1-2H3,(H2,41,52)(H,43,53)(H,44,51,54)/t22?,23?,26-,27?,28?,29?,30+,32?,33?,35?/m1/s1.

What are the key properties of N-[(3R)-1-[1-[[2,3-diamino-1-[(3-methyl-1,2-thiazolidin-5-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-[(3-methyl-1,2-thiazolidin-5-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 816.09 g/mol, XLogP of -1.03, 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-[(3-methyl-1,2-thiazolidin-5-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 168851426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).