methyl N-[(2S)-1-[2-[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-pyridin-3-ylphenyl)butyl]-2-[2-(3-chlorophenyl)ethyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C38H48ClN5O8 — CID 118983627

About methyl N-[(2S)-1-[2-[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-pyridin-3-ylphenyl)butyl]-2-[2-(3-chlorophenyl)ethyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[2-[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-pyridin-3-ylphenyl)butyl]-2-[2-(3-chlorophenyl)ethyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 118983627) has the molecular formula C38H48ClN5O8 and a molecular weight of 738.28 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-pyridin-3-ylphenyl)butyl]-2-[2-(3-chlorophenyl)ethyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-pyridin-3-ylphenyl)butyl]-2-[2-(3-chlorophenyl)ethyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 118983627
• Molecular Formula: C38H48ClN5O8
• Molecular Weight: 738.28 g/mol
• Exact Mass: 737.32
• IUPAC Name: methyl N-[(2S)-1-[2-[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-pyridin-3-ylphenyl)butyl]-2-[2-(3-chlorophenyl)ethyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)NN(CCc1cccc(Cl)c1)C[C@H](O)[C@H](Cc1ccc(-c2cccnc2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)C(C)(C)C
• InChI: InChI=1S/C38H48ClN5O8/c1-38(2,3)33(42-36(47)49-4)34(46)43-44(17-14-24-7-5-9-28(39)19-24)22-31(45)30(41-37(48)52-32-23-51-35-29(32)15-18-50-35)20-25-10-12-26(13-11-25)27-8-6-16-40-21-27/h5-13,16,19,21,29-33,35,45H,14-15,17-18,20,22-23H2,1-4H3,(H,41,48)(H,42,47)(H,43,46)/t29-,30-,31-,32-,33+,35+/m0/s1
• InChIKey: CKLIFIHQCKAUDO-GRYAYOKESA-N
• XLogP: 4.51
• TPSA: 160.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	738.28
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-pyridin-3-ylphenyl)butyl]-2-[2-(3-chlorophenyl)ethyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[2-[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-pyridin-3-ylphenyl)butyl]-2-[2-(3-chlorophenyl)ethyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 118983627) is methyl N-[(2S)-1-[2-[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-pyridin-3-ylphenyl)butyl]-2-[2-(3-chlorophenyl)ethyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[2-[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-pyridin-3-ylphenyl)butyl]-2-[2-(3-chlorophenyl)ethyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[2-[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-pyridin-3-ylphenyl)butyl]-2-[2-(3-chlorophenyl)ethyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)NN(CCc1cccc(Cl)c1)C[C@H](O)[C@H](Cc1ccc(-c2cccnc2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)C(C)(C)C.

What is the InChIKey of methyl N-[(2S)-1-[2-[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-pyridin-3-ylphenyl)butyl]-2-[2-(3-chlorophenyl)ethyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is CKLIFIHQCKAUDO-GRYAYOKESA-N. The full InChI is InChI=1S/C38H48ClN5O8/c1-38(2,3)33(42-36(47)49-4)34(46)43-44(17-14-24-7-5-9-28(39)19-24)22-31(45)30(41-37(48)52-32-23-51-35-29(32)15-18-50-35)20-25-10-12-26(13-11-25)27-8-6-16-40-21-27/h5-13,16,19,21,29-33,35,45H,14-15,17-18,20,22-23H2,1-4H3,(H,41,48)(H,42,47)(H,43,46)/t29-,30-,31-,32-,33+,35+/m0/s1.

What are the key properties of methyl N-[(2S)-1-[2-[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-pyridin-3-ylphenyl)butyl]-2-[2-(3-chlorophenyl)ethyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[2-[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-pyridin-3-ylphenyl)butyl]-2-[2-(3-chlorophenyl)ethyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 738.28 g/mol, XLogP of 4.51, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-[(2S,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-(4-pyridin-3-ylphenyl)butyl]-2-[2-(3-chlorophenyl)ethyl]hydrazinyl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 118983627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).