N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-1H-indole-5-carboxamide;formic acid

C31H42N4O6S — CID 44528487

IUPACN-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-1H-indole-5-carboxamide;formic acid
SMILESCCc1c[nH]c2c(N3CCCS3(=O)=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC3CCCCC3)cc12.O=CO
InChIInChI=1S/C30H40N4O4S.CH2O2/c1-2-22-19-32-29-25(22)17-23(18-27(29)34-14-9-15-39(34,37)38)30(36)33-26(16-21-10-5-3-6-11-21)28(35)20-31-24-12-7-4-8-13-24;2-1-3/h3,5-6,10-11,17-19,24,26,28,31-32,35H,2,4,7-9,12-16,20H2,1H3,(H,33,36);1H,(H,2,3)/t26-,28+;/m0./s1
InChIKeyUVVKMLKYEAFSIF-DMCZFVKOSA-N
MW598.77 g/mol
LogP3.60
Rot. Bonds10

About N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-1H-indole-5-carboxamide;formic acid

N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-1H-indole-5-carboxamide;formic acid (PubChem CID 44528487) has the molecular formula C31H42N4O6S and a molecular weight of 598.77 g/mol. Its IUPAC name is N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-1H-indole-5-carboxamide;formic acid.

Molecular Properties

Compound NameN-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-1H-indole-5-carboxamide;formic acid
PubChem CID44528487
Molecular FormulaC31H42N4O6S
Molecular Weight598.77 g/mol
Exact Mass598.28
IUPAC NameN-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-1H-indole-5-carboxamide;formic acid
SMILESCCc1c[nH]c2c(N3CCCS3(=O)=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC3CCCCC3)cc12.O=CO
InChIInChI=1S/C30H40N4O4S.CH2O2/c1-2-22-19-32-29-25(22)17-23(18-27(29)34-14-9-15-39(34,37)38)30(36)33-26(16-21-10-5-3-6-11-21)28(35)20-31-24-12-7-4-8-13-24;2-1-3/h3,5-6,10-11,17-19,24,26,28,31-32,35H,2,4,7-9,12-16,20H2,1H3,(H,33,36);1H,(H,2,3)/t26-,28+;/m0./s1
InChIKeyUVVKMLKYEAFSIF-DMCZFVKOSA-N
XLogP3.60
TPSA151.83 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.77
LogP ≤ 53.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-1H-indole-5-carboxamide;formic acid?
The IUPAC name of N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-1H-indole-5-carboxamide;formic acid (CID 44528487) is N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-1H-indole-5-carboxamide;formic acid.
What is the SMILES notation for N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-1H-indole-5-carboxamide;formic acid?
The canonical SMILES for N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-1H-indole-5-carboxamide;formic acid is CCc1c[nH]c2c(N3CCCS3(=O)=O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@H](O)CNC3CCCCC3)cc12.O=CO.
What is the InChIKey of N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-1H-indole-5-carboxamide;formic acid?
The InChIKey is UVVKMLKYEAFSIF-DMCZFVKOSA-N. The full InChI is InChI=1S/C30H40N4O4S.CH2O2/c1-2-22-19-32-29-25(22)17-23(18-27(29)34-14-9-15-39(34,37)38)30(36)33-26(16-21-10-5-3-6-11-21)28(35)20-31-24-12-7-4-8-13-24;2-1-3/h3,5-6,10-11,17-19,24,26,28,31-32,35H,2,4,7-9,12-16,20H2,1H3,(H,33,36);1H,(H,2,3)/t26-,28+;/m0./s1.
What are the key properties of N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-1H-indole-5-carboxamide;formic acid?
N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-1H-indole-5-carboxamide;formic acid has a molecular weight of 598.77 g/mol, XLogP of 3.60, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-(cyclohexylamino)-3-hydroxy-1-phenylbutan-2-yl]-7-(1,1-dioxo-1,2-thiazolidin-2-yl)-3-ethyl-1H-indole-5-carboxamide;formic acid is sourced from PubChem (CID 44528487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).