[1-[[3-[(1-amino-3-methyl-1-sulfanylidenepentan-2-yl)carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-1-oxo-4-(4-phosphonooxyphenyl)butan-2-yl]carbamic acid

C30H36Cl2N5O8PS — CID 87770199

About [1-[[3-[(1-amino-3-methyl-1-sulfanylidenepentan-2-yl)carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-1-oxo-4-(4-phosphonooxyphenyl)butan-2-yl]carbamic acid

[1-[[3-[(1-amino-3-methyl-1-sulfanylidenepentan-2-yl)carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-1-oxo-4-(4-phosphonooxyphenyl)butan-2-yl]carbamic acid (PubChem CID 87770199) has the molecular formula C30H36Cl2N5O8PS and a molecular weight of 728.59 g/mol. Its IUPAC name is [1-[[3-[(1-amino-3-methyl-1-sulfanylidenepentan-2-yl)carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-1-oxo-4-(4-phosphonooxyphenyl)butan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [1-[[3-[(1-amino-3-methyl-1-sulfanylidenepentan-2-yl)carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-1-oxo-4-(4-phosphonooxyphenyl)butan-2-yl]carbamic acid
• PubChem CID: 87770199
• Molecular Formula: C30H36Cl2N5O8PS
• Molecular Weight: 728.59 g/mol
• Exact Mass: 727.14
• IUPAC Name: [1-[[3-[(1-amino-3-methyl-1-sulfanylidenepentan-2-yl)carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-1-oxo-4-(4-phosphonooxyphenyl)butan-2-yl]carbamic acid
• SMILES: CCC(C)C(NC(=O)C1(NC(=O)C(CCc2ccc(OP(=O)(O)O)cc2)NC(=O)O)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1)C(N)=S
• InChI: InChI=1S/C30H36Cl2N5O8PS/c1-3-15(2)24(26(33)47)36-28(39)30(11-10-22-20(14-30)19-12-17(31)13-21(32)25(19)34-22)37-27(38)23(35-29(40)41)9-6-16-4-7-18(8-5-16)45-46(42,43)44/h4-5,7-8,12-13,15,23-24,34-35H,3,6,9-11,14H2,1-2H3,(H2,33,47)(H,36,39)(H,37,38)(H,40,41)(H2,42,43,44)
• InChIKey: VSGWDSBSFWIHPN-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 216.10 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.59
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[[3-[(1-amino-3-methyl-1-sulfanylidenepentan-2-yl)carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-1-oxo-4-(4-phosphonooxyphenyl)butan-2-yl]carbamic acid?

The IUPAC name of [1-[[3-[(1-amino-3-methyl-1-sulfanylidenepentan-2-yl)carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-1-oxo-4-(4-phosphonooxyphenyl)butan-2-yl]carbamic acid (CID 87770199) is [1-[[3-[(1-amino-3-methyl-1-sulfanylidenepentan-2-yl)carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-1-oxo-4-(4-phosphonooxyphenyl)butan-2-yl]carbamic acid.

What is the SMILES notation for [1-[[3-[(1-amino-3-methyl-1-sulfanylidenepentan-2-yl)carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-1-oxo-4-(4-phosphonooxyphenyl)butan-2-yl]carbamic acid?

The canonical SMILES for [1-[[3-[(1-amino-3-methyl-1-sulfanylidenepentan-2-yl)carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-1-oxo-4-(4-phosphonooxyphenyl)butan-2-yl]carbamic acid is CCC(C)C(NC(=O)C1(NC(=O)C(CCc2ccc(OP(=O)(O)O)cc2)NC(=O)O)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1)C(N)=S.

What is the InChIKey of [1-[[3-[(1-amino-3-methyl-1-sulfanylidenepentan-2-yl)carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-1-oxo-4-(4-phosphonooxyphenyl)butan-2-yl]carbamic acid?

The InChIKey is VSGWDSBSFWIHPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36Cl2N5O8PS/c1-3-15(2)24(26(33)47)36-28(39)30(11-10-22-20(14-30)19-12-17(31)13-21(32)25(19)34-22)37-27(38)23(35-29(40)41)9-6-16-4-7-18(8-5-16)45-46(42,43)44/h4-5,7-8,12-13,15,23-24,34-35H,3,6,9-11,14H2,1-2H3,(H2,33,47)(H,36,39)(H,37,38)(H,40,41)(H2,42,43,44).

What are the key properties of [1-[[3-[(1-amino-3-methyl-1-sulfanylidenepentan-2-yl)carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-1-oxo-4-(4-phosphonooxyphenyl)butan-2-yl]carbamic acid?

[1-[[3-[(1-amino-3-methyl-1-sulfanylidenepentan-2-yl)carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-1-oxo-4-(4-phosphonooxyphenyl)butan-2-yl]carbamic acid has a molecular weight of 728.59 g/mol, XLogP of 4.38, 13 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[3-[(1-amino-3-methyl-1-sulfanylidenepentan-2-yl)carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-1-oxo-4-(4-phosphonooxyphenyl)butan-2-yl]carbamic acid is sourced from PubChem (CID 87770199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).