bis[4-[4-[[3-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-2-benzylphenyl] carbonate

C89H92Cl4N10O13 — CID 141257425

About bis[4-[4-[[3-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-2-benzylphenyl] carbonate

bis[4-[4-[[3-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-2-benzylphenyl] carbonate (PubChem CID 141257425) has the molecular formula C89H92Cl4N10O13 and a molecular weight of 1651.58 g/mol. Its IUPAC name is bis[4-[4-[[3-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-2-benzylphenyl] carbonate.

Molecular Properties

• Compound Name: bis[4-[4-[[3-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-2-benzylphenyl] carbonate
• PubChem CID: 141257425
• Molecular Formula: C89H92Cl4N10O13
• Molecular Weight: 1651.58 g/mol
• Exact Mass: 1648.56
• IUPAC Name: bis[4-[4-[[3-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-2-benzylphenyl] carbonate
• SMILES: CCC(C)C(NC(=O)C1(NC(=O)C(CCc2ccc(OC(=O)Oc3ccc(CCC(NC(=O)OCc4ccccc4)C(=O)NC4(C(=O)NC(C(N)=O)C(C)CC)CCc5[nH]c6c(Cl)cc(Cl)cc6c5C4)cc3Cc3ccccc3)c(Cc3ccccc3)c2)NC(=O)OCc2ccccc2)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1)C(N)=O
• InChI: InChI=1S/C89H92Cl4N10O13/c1-5-51(3)75(79(94)104)100-83(108)88(37-35-69-65(47-88)63-43-61(90)45-67(92)77(63)96-69)102-81(106)71(98-85(110)113-49-57-23-15-9-16-24-57)31-27-55-29-33-73(59(41-55)39-53-19-11-7-12-20-53)115-87(112)116-74-34-30-56(42-60(74)40-54-21-13-8-14-22-54)28-32-72(99-86(111)114-50-58-25-17-10-18-26-58)82(107)103-89(84(109)101-76(80(95)105)52(4)6-2)38-36-70-66(48-89)64-44-62(91)46-68(93)78(64)97-70/h7-26,29-30,33-34,41-46,51-52,71-72,75-76,96-97H,5-6,27-28,31-32,35-40,47-50H2,1-4H3,(H2,94,104)(H2,95,105)(H,98,110)(H,99,111)(H,100,108)(H,101,109)(H,102,106)(H,103,107)
• InChIKey: YDBFSSVNGPVVAU-UHFFFAOYSA-N
• XLogP: 14.60
• TPSA: 346.35 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 13
• Rotatable Bonds: 32
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1651.58
LogP ≤ 5	14.60
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[4-[4-[[3-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-2-benzylphenyl] carbonate?

The IUPAC name of bis[4-[4-[[3-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-2-benzylphenyl] carbonate (CID 141257425) is bis[4-[4-[[3-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-2-benzylphenyl] carbonate.

What is the SMILES notation for bis[4-[4-[[3-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-2-benzylphenyl] carbonate?

The canonical SMILES for bis[4-[4-[[3-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-2-benzylphenyl] carbonate is CCC(C)C(NC(=O)C1(NC(=O)C(CCc2ccc(OC(=O)Oc3ccc(CCC(NC(=O)OCc4ccccc4)C(=O)NC4(C(=O)NC(C(N)=O)C(C)CC)CCc5[nH]c6c(Cl)cc(Cl)cc6c5C4)cc3Cc3ccccc3)c(Cc3ccccc3)c2)NC(=O)OCc2ccccc2)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1)C(N)=O.

What is the InChIKey of bis[4-[4-[[3-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-2-benzylphenyl] carbonate?

The InChIKey is YDBFSSVNGPVVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H92Cl4N10O13/c1-5-51(3)75(79(94)104)100-83(108)88(37-35-69-65(47-88)63-43-61(90)45-67(92)77(63)96-69)102-81(106)71(98-85(110)113-49-57-23-15-9-16-24-57)31-27-55-29-33-73(59(41-55)39-53-19-11-7-12-20-53)115-87(112)116-74-34-30-56(42-60(74)40-54-21-13-8-14-22-54)28-32-72(99-86(111)114-50-58-25-17-10-18-26-58)82(107)103-89(84(109)101-76(80(95)105)52(4)6-2)38-36-70-66(48-89)64-44-62(91)46-68(93)78(64)97-70/h7-26,29-30,33-34,41-46,51-52,71-72,75-76,96-97H,5-6,27-28,31-32,35-40,47-50H2,1-4H3,(H2,94,104)(H2,95,105)(H,98,110)(H,99,111)(H,100,108)(H,101,109)(H,102,106)(H,103,107).

What are the key properties of bis[4-[4-[[3-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-2-benzylphenyl] carbonate?

bis[4-[4-[[3-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-2-benzylphenyl] carbonate has a molecular weight of 1651.58 g/mol, XLogP of 14.60, 32 rotatable bonds, 10 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for bis[4-[4-[[3-[(1-amino-3-methyl-1-oxopentan-2-yl)carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]-2-benzylphenyl] carbonate is sourced from PubChem (CID 141257425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).