(2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(1-hydroxycyclohexyl)pyridine-2-carbonyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione

C34H42N4O4 — CID 58286567

IUPAC(2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(1-hydroxycyclohexyl)pyridine-2-carbonyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione
SMILESCC1[C@H]2CN(C(=O)[C@@H](CC(=O)c3cc4ccccc4[nH]3)C(C)(C)C)[C@@H]1CN2C(=O)c1ccc(C2(O)CCCCC2)cn1
InChIInChI=1S/C34H42N4O4/c1-21-28-20-38(32(41)26-13-12-23(18-35-26)34(42)14-8-5-9-15-34)29(21)19-37(28)31(40)24(33(2,3)4)17-30(39)27-16-22-10-6-7-11-25(22)36-27/h6-7,10-13,16,18,21,24,28-29,36,42H,5,8-9,14-15,17,19-20H2,1-4H3/t21?,24-,28-,29-/m1/s1
InChIKeyZOZQDLISBXIVKP-KDFKKPNVSA-N
MW570.73 g/mol
LogP5.32
Rot. Bonds6

About (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(1-hydroxycyclohexyl)pyridine-2-carbonyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione

(2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(1-hydroxycyclohexyl)pyridine-2-carbonyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione (PubChem CID 58286567) has the molecular formula C34H42N4O4 and a molecular weight of 570.73 g/mol. Its IUPAC name is (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(1-hydroxycyclohexyl)pyridine-2-carbonyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione.

Molecular Properties

Compound Name(2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(1-hydroxycyclohexyl)pyridine-2-carbonyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione
PubChem CID58286567
Molecular FormulaC34H42N4O4
Molecular Weight570.73 g/mol
Exact Mass570.32
IUPAC Name(2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(1-hydroxycyclohexyl)pyridine-2-carbonyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione
SMILESCC1[C@H]2CN(C(=O)[C@@H](CC(=O)c3cc4ccccc4[nH]3)C(C)(C)C)[C@@H]1CN2C(=O)c1ccc(C2(O)CCCCC2)cn1
InChIInChI=1S/C34H42N4O4/c1-21-28-20-38(32(41)26-13-12-23(18-35-26)34(42)14-8-5-9-15-34)29(21)19-37(28)31(40)24(33(2,3)4)17-30(39)27-16-22-10-6-7-11-25(22)36-27/h6-7,10-13,16,18,21,24,28-29,36,42H,5,8-9,14-15,17,19-20H2,1-4H3/t21?,24-,28-,29-/m1/s1
InChIKeyZOZQDLISBXIVKP-KDFKKPNVSA-N
XLogP5.32
TPSA106.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.73
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(1-hydroxycyclohexyl)pyridine-2-carbonyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione with MolForge

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Related Compounds

5-[[2-[[3-Cyclopentyl-1-methyl-2-(6-methyl-3-pyridinyl)indole-6-carbonyl]amino]-2-methylpropanoyl]amino]-1-methylindole-2-carboxylic acid
CID 71462801
Penochalasin C
CID 10324036
4-Piperidinol, 1-(1H-indol-3-yloxoacetyl)-4-phenyl-
CID 205594
4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]-N,N-dimethylbenzamide
CID 90035832
4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]-N-methylbenzamide
CID 90036251
4-[(3E)-3-[hydroxy(pyridin-3-yl)methylidene]-1-[2-(1H-indol-3-yl)ethyl]-4,5-dioxopyrrolidin-2-yl]benzamide
CID 90671302
(2R,5S,6R,9S,10R,11Z,14S,15Z)-9-hydroxy-5-(1H-indol-3-ylmethyl)-7,8,14,16-tetramethyl-4,21-diazatetracyclo[16.2.1.02,6.02,10]henicosa-1(20),7,11,15,18-pentaene-3,17-dione
CID 101689070
Armochaetoglobin N
CID 139583116
Armochaetoglobin O
CID 139584787
Armochaetoglobin R
CID 139587500
Armochaetoglobin L
CID 139587521
7-[(1~{S})-1-[[4-(aminomethyl)phenyl]carbonylamino]ethyl]-3-[6-(morpholin-4-ylmethyl)pyridin-3-yl]-1~{H}-indole-2-carboxylic acid
CID 166140213

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(1-hydroxycyclohexyl)pyridine-2-carbonyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione?
The IUPAC name of (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(1-hydroxycyclohexyl)pyridine-2-carbonyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione (CID 58286567) is (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(1-hydroxycyclohexyl)pyridine-2-carbonyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione.
What is the SMILES notation for (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(1-hydroxycyclohexyl)pyridine-2-carbonyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione?
The canonical SMILES for (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(1-hydroxycyclohexyl)pyridine-2-carbonyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione is CC1[C@H]2CN(C(=O)[C@@H](CC(=O)c3cc4ccccc4[nH]3)C(C)(C)C)[C@@H]1CN2C(=O)c1ccc(C2(O)CCCCC2)cn1.
What is the InChIKey of (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(1-hydroxycyclohexyl)pyridine-2-carbonyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione?
The InChIKey is ZOZQDLISBXIVKP-KDFKKPNVSA-N. The full InChI is InChI=1S/C34H42N4O4/c1-21-28-20-38(32(41)26-13-12-23(18-35-26)34(42)14-8-5-9-15-34)29(21)19-37(28)31(40)24(33(2,3)4)17-30(39)27-16-22-10-6-7-11-25(22)36-27/h6-7,10-13,16,18,21,24,28-29,36,42H,5,8-9,14-15,17,19-20H2,1-4H3/t21?,24-,28-,29-/m1/s1.
What are the key properties of (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(1-hydroxycyclohexyl)pyridine-2-carbonyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione?
(2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(1-hydroxycyclohexyl)pyridine-2-carbonyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione has a molecular weight of 570.73 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-tert-butyl-1-[(1S,4S)-5-[5-(1-hydroxycyclohexyl)pyridine-2-carbonyl]-7-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-4-(1H-indol-2-yl)butane-1,4-dione is sourced from PubChem (CID 58286567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).