(2S)-N-[(3R,4R,7R,10Z)-7-(1H-indol-2-ylmethyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(methylamino)hexanamide

C32H41N5O4 — CID 163190721

IUPAC(2S)-N-[(3R,4R,7R,10Z)-7-(1H-indol-2-ylmethyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(methylamino)hexanamide
SMILESCCCC[C@H](NC)C(=O)N[C@H]1C(=O)N[C@H](Cc2cc3ccccc3[nH]2)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1C(C)C
InChIInChI=1S/C32H41N5O4/c1-5-6-10-26(33-4)31(39)37-28-29(20(2)3)41-24-14-12-21(13-15-24)16-17-34-30(38)27(36-32(28)40)19-23-18-22-9-7-8-11-25(22)35-23/h7-9,11-18,20,26-29,33,35H,5-6,10,19H2,1-4H3,(H,34,38)(H,36,40)(H,37,39)/b17-16-/t26-,27+,28+,29+/m0/s1
InChIKeyRQKHBSFTWMNHGF-LPUQUXHDSA-N
MW559.71 g/mol
LogP3.66
Rot. Bonds9

About (2S)-N-[(3R,4R,7R,10Z)-7-(1H-indol-2-ylmethyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(methylamino)hexanamide

(2S)-N-[(3R,4R,7R,10Z)-7-(1H-indol-2-ylmethyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(methylamino)hexanamide (PubChem CID 163190721) has the molecular formula C32H41N5O4 and a molecular weight of 559.71 g/mol. Its IUPAC name is (2S)-N-[(3R,4R,7R,10Z)-7-(1H-indol-2-ylmethyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(methylamino)hexanamide.

Molecular Properties

Compound Name(2S)-N-[(3R,4R,7R,10Z)-7-(1H-indol-2-ylmethyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(methylamino)hexanamide
PubChem CID163190721
Molecular FormulaC32H41N5O4
Molecular Weight559.71 g/mol
Exact Mass559.32
IUPAC Name(2S)-N-[(3R,4R,7R,10Z)-7-(1H-indol-2-ylmethyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(methylamino)hexanamide
SMILESCCCC[C@H](NC)C(=O)N[C@H]1C(=O)N[C@H](Cc2cc3ccccc3[nH]2)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1C(C)C
InChIInChI=1S/C32H41N5O4/c1-5-6-10-26(33-4)31(39)37-28-29(20(2)3)41-24-14-12-21(13-15-24)16-17-34-30(38)27(36-32(28)40)19-23-18-22-9-7-8-11-25(22)35-23/h7-9,11-18,20,26-29,33,35H,5-6,10,19H2,1-4H3,(H,34,38)(H,36,40)(H,37,39)/b17-16-/t26-,27+,28+,29+/m0/s1
InChIKeyRQKHBSFTWMNHGF-LPUQUXHDSA-N
XLogP3.66
TPSA124.35 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.71
LogP ≤ 53.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[(3R,4R,7R,10Z)-7-(1H-indol-2-ylmethyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(methylamino)hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3R,4R,7R,10Z)-7-(1H-indol-2-ylmethyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(methylamino)hexanamide?
The IUPAC name of (2S)-N-[(3R,4R,7R,10Z)-7-(1H-indol-2-ylmethyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(methylamino)hexanamide (CID 163190721) is (2S)-N-[(3R,4R,7R,10Z)-7-(1H-indol-2-ylmethyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(methylamino)hexanamide.
What is the SMILES notation for (2S)-N-[(3R,4R,7R,10Z)-7-(1H-indol-2-ylmethyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(methylamino)hexanamide?
The canonical SMILES for (2S)-N-[(3R,4R,7R,10Z)-7-(1H-indol-2-ylmethyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(methylamino)hexanamide is CCCC[C@H](NC)C(=O)N[C@H]1C(=O)N[C@H](Cc2cc3ccccc3[nH]2)C(=O)N/C=C\c2ccc(cc2)O[C@@H]1C(C)C.
What is the InChIKey of (2S)-N-[(3R,4R,7R,10Z)-7-(1H-indol-2-ylmethyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(methylamino)hexanamide?
The InChIKey is RQKHBSFTWMNHGF-LPUQUXHDSA-N. The full InChI is InChI=1S/C32H41N5O4/c1-5-6-10-26(33-4)31(39)37-28-29(20(2)3)41-24-14-12-21(13-15-24)16-17-34-30(38)27(36-32(28)40)19-23-18-22-9-7-8-11-25(22)35-23/h7-9,11-18,20,26-29,33,35H,5-6,10,19H2,1-4H3,(H,34,38)(H,36,40)(H,37,39)/b17-16-/t26-,27+,28+,29+/m0/s1.
What are the key properties of (2S)-N-[(3R,4R,7R,10Z)-7-(1H-indol-2-ylmethyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(methylamino)hexanamide?
(2S)-N-[(3R,4R,7R,10Z)-7-(1H-indol-2-ylmethyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(methylamino)hexanamide has a molecular weight of 559.71 g/mol, XLogP of 3.66, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3R,4R,7R,10Z)-7-(1H-indol-2-ylmethyl)-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(methylamino)hexanamide is sourced from PubChem (CID 163190721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).