(2S)-N-[(4aS,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-2-(tert-butylcarbamoylamino)-3-(1H-indol-3-yl)propanamide

C31H38N6O4 — CID 11757476

IUPAC(2S)-N-[(4aS,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-2-(tert-butylcarbamoylamino)-3-(1H-indol-3-yl)propanamide
SMILESCC(C)(C)NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@@H]12
InChIInChI=1S/C31H38N6O4/c1-31(2,3)35-29(40)34-25(16-21-18-32-23-13-8-7-12-22(21)23)28(39)33-24-14-9-15-36-26(24)17-27(38)37(30(36)41)19-20-10-5-4-6-11-20/h4-8,10-13,18,24-26,32H,9,14-17,19H2,1-3H3,(H,33,39)(H2,34,35,40)/t24-,25+,26+/m1/s1
InChIKeyJQMXXJDAKTTXOB-ZNZIZOMTSA-N
MW558.68 g/mol
LogP3.68
Rot. Bonds7

About (2S)-N-[(4aS,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-2-(tert-butylcarbamoylamino)-3-(1H-indol-3-yl)propanamide

(2S)-N-[(4aS,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-2-(tert-butylcarbamoylamino)-3-(1H-indol-3-yl)propanamide (PubChem CID 11757476) has the molecular formula C31H38N6O4 and a molecular weight of 558.68 g/mol. Its IUPAC name is (2S)-N-[(4aS,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-2-(tert-butylcarbamoylamino)-3-(1H-indol-3-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[(4aS,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-2-(tert-butylcarbamoylamino)-3-(1H-indol-3-yl)propanamide
PubChem CID11757476
Molecular FormulaC31H38N6O4
Molecular Weight558.68 g/mol
Exact Mass558.30
IUPAC Name(2S)-N-[(4aS,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-2-(tert-butylcarbamoylamino)-3-(1H-indol-3-yl)propanamide
SMILESCC(C)(C)NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@@H]12
InChIInChI=1S/C31H38N6O4/c1-31(2,3)35-29(40)34-25(16-21-18-32-23-13-8-7-12-22(21)23)28(39)33-24-14-9-15-36-26(24)17-27(38)37(30(36)41)19-20-10-5-4-6-11-20/h4-8,10-13,18,24-26,32H,9,14-17,19H2,1-3H3,(H,33,39)(H2,34,35,40)/t24-,25+,26+/m1/s1
InChIKeyJQMXXJDAKTTXOB-ZNZIZOMTSA-N
XLogP3.68
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.68
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[(4aS,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-2-(tert-butylcarbamoylamino)-3-(1H-indol-3-yl)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4aS,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-2-(tert-butylcarbamoylamino)-3-(1H-indol-3-yl)propanamide?
The IUPAC name of (2S)-N-[(4aS,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-2-(tert-butylcarbamoylamino)-3-(1H-indol-3-yl)propanamide (CID 11757476) is (2S)-N-[(4aS,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-2-(tert-butylcarbamoylamino)-3-(1H-indol-3-yl)propanamide.
What is the SMILES notation for (2S)-N-[(4aS,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-2-(tert-butylcarbamoylamino)-3-(1H-indol-3-yl)propanamide?
The canonical SMILES for (2S)-N-[(4aS,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-2-(tert-butylcarbamoylamino)-3-(1H-indol-3-yl)propanamide is CC(C)(C)NC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(Cc3ccccc3)C(=O)C[C@@H]12.
What is the InChIKey of (2S)-N-[(4aS,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-2-(tert-butylcarbamoylamino)-3-(1H-indol-3-yl)propanamide?
The InChIKey is JQMXXJDAKTTXOB-ZNZIZOMTSA-N. The full InChI is InChI=1S/C31H38N6O4/c1-31(2,3)35-29(40)34-25(16-21-18-32-23-13-8-7-12-22(21)23)28(39)33-24-14-9-15-36-26(24)17-27(38)37(30(36)41)19-20-10-5-4-6-11-20/h4-8,10-13,18,24-26,32H,9,14-17,19H2,1-3H3,(H,33,39)(H2,34,35,40)/t24-,25+,26+/m1/s1.
What are the key properties of (2S)-N-[(4aS,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-2-(tert-butylcarbamoylamino)-3-(1H-indol-3-yl)propanamide?
(2S)-N-[(4aS,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-2-(tert-butylcarbamoylamino)-3-(1H-indol-3-yl)propanamide has a molecular weight of 558.68 g/mol, XLogP of 3.68, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4aS,5R)-2-benzyl-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]-2-(tert-butylcarbamoylamino)-3-(1H-indol-3-yl)propanamide is sourced from PubChem (CID 11757476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).