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

C30H37N5O4 — CID 163104828

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

(2S)-2-(dimethylamino)-3-(1H-indol-3-yl)-N-[(3R,4S,7S,10E)-7-methyl-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]propanamide (PubChem CID 163104828) has the molecular formula C30H37N5O4 and a molecular weight of 531.66 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)-3-(1H-indol-3-yl)-N-[(3R,4S,7S,10E)-7-methyl-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-(dimethylamino)-3-(1H-indol-3-yl)-N-[(3R,4S,7S,10E)-7-methyl-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]propanamide
• PubChem CID: 163104828
• Molecular Formula: C30H37N5O4
• Molecular Weight: 531.66 g/mol
• Exact Mass: 531.28
• IUPAC Name: (2S)-2-(dimethylamino)-3-(1H-indol-3-yl)-N-[(3R,4S,7S,10E)-7-methyl-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]propanamide
• SMILES: CC(C)[C@H]1Oc2ccc(cc2)/C=C\NC(=O)[C@H](C)NC(=O)[C@H]1NC(=O)[C@H](Cc1c[nH]c2ccccc12)N(C)C
• InChI: InChI=1S/C30H37N5O4/c1-18(2)27-26(30(38)33-19(3)28(36)31-15-14-20-10-12-22(39-27)13-11-20)34-29(37)25(35(4)5)16-21-17-32-24-9-7-6-8-23(21)24/h6-15,17-19,25-27,32H,16H2,1-5H3,(H,31,36)(H,33,38)(H,34,37)/b15-14-/t19-,25-,26-,27+/m0/s1
• InChIKey: LARYXOSDFXFMIS-BPLQWUQHSA-N
• XLogP: 2.83
• TPSA: 115.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.66
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylamino)-3-(1H-indol-3-yl)-N-[(3R,4S,7S,10E)-7-methyl-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]propanamide?

The IUPAC name of (2S)-2-(dimethylamino)-3-(1H-indol-3-yl)-N-[(3R,4S,7S,10E)-7-methyl-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]propanamide (CID 163104828) is (2S)-2-(dimethylamino)-3-(1H-indol-3-yl)-N-[(3R,4S,7S,10E)-7-methyl-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]propanamide.

What is the SMILES notation for (2S)-2-(dimethylamino)-3-(1H-indol-3-yl)-N-[(3R,4S,7S,10E)-7-methyl-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]propanamide?

The canonical SMILES for (2S)-2-(dimethylamino)-3-(1H-indol-3-yl)-N-[(3R,4S,7S,10E)-7-methyl-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]propanamide is CC(C)[C@H]1Oc2ccc(cc2)/C=C\NC(=O)[C@H](C)NC(=O)[C@H]1NC(=O)[C@H](Cc1c[nH]c2ccccc12)N(C)C.

What is the InChIKey of (2S)-2-(dimethylamino)-3-(1H-indol-3-yl)-N-[(3R,4S,7S,10E)-7-methyl-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]propanamide?

The InChIKey is LARYXOSDFXFMIS-BPLQWUQHSA-N. The full InChI is InChI=1S/C30H37N5O4/c1-18(2)27-26(30(38)33-19(3)28(36)31-15-14-20-10-12-22(39-27)13-11-20)34-29(37)25(35(4)5)16-21-17-32-24-9-7-6-8-23(21)24/h6-15,17-19,25-27,32H,16H2,1-5H3,(H,31,36)(H,33,38)(H,34,37)/b15-14-/t19-,25-,26-,27+/m0/s1.

What are the key properties of (2S)-2-(dimethylamino)-3-(1H-indol-3-yl)-N-[(3R,4S,7S,10E)-7-methyl-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]propanamide?

(2S)-2-(dimethylamino)-3-(1H-indol-3-yl)-N-[(3R,4S,7S,10E)-7-methyl-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]propanamide has a molecular weight of 531.66 g/mol, XLogP of 2.83, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(dimethylamino)-3-(1H-indol-3-yl)-N-[(3R,4S,7S,10E)-7-methyl-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]propanamide is sourced from PubChem (CID 163104828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).