[3-[amino(methoxy)methyl]phenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(methanesulfonamido)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate

C42H59N7O7S2 — CID 146257356

About [3-[amino(methoxy)methyl]phenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(methanesulfonamido)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate

[3-[amino(methoxy)methyl]phenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(methanesulfonamido)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate (PubChem CID 146257356) has the molecular formula C42H59N7O7S2 and a molecular weight of 838.11 g/mol. Its IUPAC name is [3-[amino(methoxy)methyl]phenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(methanesulfonamido)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [3-[amino(methoxy)methyl]phenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(methanesulfonamido)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
• PubChem CID: 146257356
• Molecular Formula: C42H59N7O7S2
• Molecular Weight: 838.11 g/mol
• Exact Mass: 837.39
• IUPAC Name: [3-[amino(methoxy)methyl]phenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(methanesulfonamido)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate
• SMILES: COC(N)c1cccc(OC(=O)N2CCN(C(=O)[C@@H](CCCCNS(C)(=O)=O)NC3CCC4(CC3)CCN(Cc3ccccc3)C4)[C@H](C(=O)NCc3cccs3)C2)c1
• InChI: InChI=1S/C42H59N7O7S2/c1-55-38(43)32-12-8-13-34(26-32)56-41(52)48-23-24-49(37(29-48)39(50)44-27-35-14-9-25-57-35)40(51)36(15-6-7-21-45-58(2,53)54)46-33-16-18-42(19-17-33)20-22-47(30-42)28-31-10-4-3-5-11-31/h3-5,8-14,25-26,33,36-38,45-46H,6-7,15-24,27-30,43H2,1-2H3,(H,44,50)/t33?,36-,37+,38?,42?/m1/s1
• InChIKey: IUHZOGMZOJBFPS-PHYQGNOOSA-N
• XLogP: 4.19
• TPSA: 175.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.11
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[amino(methoxy)methyl]phenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(methanesulfonamido)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate?

The IUPAC name of [3-[amino(methoxy)methyl]phenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(methanesulfonamido)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate (CID 146257356) is [3-[amino(methoxy)methyl]phenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(methanesulfonamido)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate.

What is the SMILES notation for [3-[amino(methoxy)methyl]phenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(methanesulfonamido)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate?

The canonical SMILES for [3-[amino(methoxy)methyl]phenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(methanesulfonamido)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate is COC(N)c1cccc(OC(=O)N2CCN(C(=O)[C@@H](CCCCNS(C)(=O)=O)NC3CCC4(CC3)CCN(Cc3ccccc3)C4)[C@H](C(=O)NCc3cccs3)C2)c1.

What is the InChIKey of [3-[amino(methoxy)methyl]phenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(methanesulfonamido)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate?

The InChIKey is IUHZOGMZOJBFPS-PHYQGNOOSA-N. The full InChI is InChI=1S/C42H59N7O7S2/c1-55-38(43)32-12-8-13-34(26-32)56-41(52)48-23-24-49(37(29-48)39(50)44-27-35-14-9-25-57-35)40(51)36(15-6-7-21-45-58(2,53)54)46-33-16-18-42(19-17-33)20-22-47(30-42)28-31-10-4-3-5-11-31/h3-5,8-14,25-26,33,36-38,45-46H,6-7,15-24,27-30,43H2,1-2H3,(H,44,50)/t33?,36-,37+,38?,42?/m1/s1.

What are the key properties of [3-[amino(methoxy)methyl]phenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(methanesulfonamido)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate?

[3-[amino(methoxy)methyl]phenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(methanesulfonamido)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate has a molecular weight of 838.11 g/mol, XLogP of 4.19, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[amino(methoxy)methyl]phenyl] (3S)-4-[(2R)-2-[(2-benzyl-2-azaspiro[4.5]decan-8-yl)amino]-6-(methanesulfonamido)hexanoyl]-3-(thiophen-2-ylmethylcarbamoyl)piperazine-1-carboxylate is sourced from PubChem (CID 146257356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).