[(2S)-1-[[(3R)-3-[[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]-benzylcarbamic acid

C37H41Cl2N5O5S — CID 87409201

About [(2S)-1-[[(3R)-3-[[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]-benzylcarbamic acid

[(2S)-1-[[(3R)-3-[[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]-benzylcarbamic acid (PubChem CID 87409201) has the molecular formula C37H41Cl2N5O5S and a molecular weight of 738.74 g/mol. Its IUPAC name is [(2S)-1-[[(3R)-3-[[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]-benzylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[[(3R)-3-[[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]-benzylcarbamic acid
• PubChem CID: 87409201
• Molecular Formula: C37H41Cl2N5O5S
• Molecular Weight: 738.74 g/mol
• Exact Mass: 737.22
• IUPAC Name: [(2S)-1-[[(3R)-3-[[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]-benzylcarbamic acid
• SMILES: CC[C@H](C)C(NC(=O)[C@@]1(NC(=O)[C@H](CCc2ccc(O)cc2)N(Cc2ccccc2)C(=O)O)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1)C(N)=S
• InChI: InChI=1S/C37H41Cl2N5O5S/c1-3-21(2)31(33(40)50)42-35(47)37(16-15-29-27(19-37)26-17-24(38)18-28(39)32(26)41-29)43-34(46)30(14-11-22-9-12-25(45)13-10-22)44(36(48)49)20-23-7-5-4-6-8-23/h4-10,12-13,17-18,21,30-31,41,45H,3,11,14-16,19-20H2,1-2H3,(H2,40,50)(H,42,47)(H,43,46)(H,48,49)/t21-,30-,31?,37+/m0/s1
• InChIKey: NJADYOAWIXWITD-WUVNEWDOSA-N
• XLogP: 6.52
• TPSA: 160.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	738.74
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(3R)-3-[[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]-benzylcarbamic acid?

The IUPAC name of [(2S)-1-[[(3R)-3-[[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]-benzylcarbamic acid (CID 87409201) is [(2S)-1-[[(3R)-3-[[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]-benzylcarbamic acid.

What is the SMILES notation for [(2S)-1-[[(3R)-3-[[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]-benzylcarbamic acid?

The canonical SMILES for [(2S)-1-[[(3R)-3-[[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]-benzylcarbamic acid is CC[C@H](C)C(NC(=O)[C@@]1(NC(=O)[C@H](CCc2ccc(O)cc2)N(Cc2ccccc2)C(=O)O)CCc2[nH]c3c(Cl)cc(Cl)cc3c2C1)C(N)=S.

What is the InChIKey of [(2S)-1-[[(3R)-3-[[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]-benzylcarbamic acid?

The InChIKey is NJADYOAWIXWITD-WUVNEWDOSA-N. The full InChI is InChI=1S/C37H41Cl2N5O5S/c1-3-21(2)31(33(40)50)42-35(47)37(16-15-29-27(19-37)26-17-24(38)18-28(39)32(26)41-29)43-34(46)30(14-11-22-9-12-25(45)13-10-22)44(36(48)49)20-23-7-5-4-6-8-23/h4-10,12-13,17-18,21,30-31,41,45H,3,11,14-16,19-20H2,1-2H3,(H2,40,50)(H,42,47)(H,43,46)(H,48,49)/t21-,30-,31?,37+/m0/s1.

What are the key properties of [(2S)-1-[[(3R)-3-[[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]-benzylcarbamic acid?

[(2S)-1-[[(3R)-3-[[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]-benzylcarbamic acid has a molecular weight of 738.74 g/mol, XLogP of 6.52, 13 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[[(3R)-3-[[(3S)-1-amino-3-methyl-1-sulfanylidenepentan-2-yl]carbamoyl]-6,8-dichloro-1,2,4,9-tetrahydrocarbazol-3-yl]amino]-4-(4-hydroxyphenyl)-1-oxobutan-2-yl]-benzylcarbamic acid is sourced from PubChem (CID 87409201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).