[[amino-[3-[(2S)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]-3-oxo-2-[[3-[4-(phenylmethoxycarbonylamino)butyl]phenyl]sulfonylamino]propyl]phenyl]methylidene]amino] acetate

C42H56N6O9S — CID 91152462

About [[amino-[3-[(2S)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]-3-oxo-2-[[3-[4-(phenylmethoxycarbonylamino)butyl]phenyl]sulfonylamino]propyl]phenyl]methylidene]amino] acetate

[[amino-[3-[(2S)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]-3-oxo-2-[[3-[4-(phenylmethoxycarbonylamino)butyl]phenyl]sulfonylamino]propyl]phenyl]methylidene]amino] acetate (PubChem CID 91152462) has the molecular formula C42H56N6O9S and a molecular weight of 821.01 g/mol. Its IUPAC name is [[amino-[3-[(2S)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]-3-oxo-2-[[3-[4-(phenylmethoxycarbonylamino)butyl]phenyl]sulfonylamino]propyl]phenyl]methylidene]amino] acetate.

Molecular Properties

• Compound Name: [[amino-[3-[(2S)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]-3-oxo-2-[[3-[4-(phenylmethoxycarbonylamino)butyl]phenyl]sulfonylamino]propyl]phenyl]methylidene]amino] acetate
• PubChem CID: 91152462
• Molecular Formula: C42H56N6O9S
• Molecular Weight: 821.01 g/mol
• Exact Mass: 820.38
• IUPAC Name: [[amino-[3-[(2S)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]-3-oxo-2-[[3-[4-(phenylmethoxycarbonylamino)butyl]phenyl]sulfonylamino]propyl]phenyl]methylidene]amino] acetate
• SMILES: CC(=O)ON=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(CCCCNC(=O)OCc3ccccc3)c2)C(=O)N2CCC(CCNC(=O)OC(C)(C)C)CC2)c1
• InChI: InChI=1S/C42H56N6O9S/c1-30(49)57-46-38(43)35-17-10-16-34(26-35)28-37(39(50)48-24-20-31(21-25-48)19-23-45-41(52)56-42(2,3)4)47-58(53,54)36-18-11-15-32(27-36)12-8-9-22-44-40(51)55-29-33-13-6-5-7-14-33/h5-7,10-11,13-18,26-27,31,37,47H,8-9,12,19-25,28-29H2,1-4H3,(H2,43,46)(H,44,51)(H,45,52)/t37-/m0/s1
• InChIKey: RXADZNHLJDGOBX-QNGWXLTQSA-N
• XLogP: 5.16
• TPSA: 207.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.01
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[amino-[3-[(2S)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]-3-oxo-2-[[3-[4-(phenylmethoxycarbonylamino)butyl]phenyl]sulfonylamino]propyl]phenyl]methylidene]amino] acetate?

The IUPAC name of [[amino-[3-[(2S)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]-3-oxo-2-[[3-[4-(phenylmethoxycarbonylamino)butyl]phenyl]sulfonylamino]propyl]phenyl]methylidene]amino] acetate (CID 91152462) is [[amino-[3-[(2S)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]-3-oxo-2-[[3-[4-(phenylmethoxycarbonylamino)butyl]phenyl]sulfonylamino]propyl]phenyl]methylidene]amino] acetate.

What is the SMILES notation for [[amino-[3-[(2S)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]-3-oxo-2-[[3-[4-(phenylmethoxycarbonylamino)butyl]phenyl]sulfonylamino]propyl]phenyl]methylidene]amino] acetate?

The canonical SMILES for [[amino-[3-[(2S)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]-3-oxo-2-[[3-[4-(phenylmethoxycarbonylamino)butyl]phenyl]sulfonylamino]propyl]phenyl]methylidene]amino] acetate is CC(=O)ON=C(N)c1cccc(C[C@H](NS(=O)(=O)c2cccc(CCCCNC(=O)OCc3ccccc3)c2)C(=O)N2CCC(CCNC(=O)OC(C)(C)C)CC2)c1.

What is the InChIKey of [[amino-[3-[(2S)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]-3-oxo-2-[[3-[4-(phenylmethoxycarbonylamino)butyl]phenyl]sulfonylamino]propyl]phenyl]methylidene]amino] acetate?

The InChIKey is RXADZNHLJDGOBX-QNGWXLTQSA-N. The full InChI is InChI=1S/C42H56N6O9S/c1-30(49)57-46-38(43)35-17-10-16-34(26-35)28-37(39(50)48-24-20-31(21-25-48)19-23-45-41(52)56-42(2,3)4)47-58(53,54)36-18-11-15-32(27-36)12-8-9-22-44-40(51)55-29-33-13-6-5-7-14-33/h5-7,10-11,13-18,26-27,31,37,47H,8-9,12,19-25,28-29H2,1-4H3,(H2,43,46)(H,44,51)(H,45,52)/t37-/m0/s1.

What are the key properties of [[amino-[3-[(2S)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]-3-oxo-2-[[3-[4-(phenylmethoxycarbonylamino)butyl]phenyl]sulfonylamino]propyl]phenyl]methylidene]amino] acetate?

[[amino-[3-[(2S)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]-3-oxo-2-[[3-[4-(phenylmethoxycarbonylamino)butyl]phenyl]sulfonylamino]propyl]phenyl]methylidene]amino] acetate has a molecular weight of 821.01 g/mol, XLogP of 5.16, 18 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[amino-[3-[(2S)-3-[4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]piperidin-1-yl]-3-oxo-2-[[3-[4-(phenylmethoxycarbonylamino)butyl]phenyl]sulfonylamino]propyl]phenyl]methylidene]amino] acetate is sourced from PubChem (CID 91152462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).