tert-butyl N-[(2S)-1-[[(4aR,5S)-2-(4-methylphenyl)-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

C31H37N5O5 — CID 10962743

IUPACtert-butyl N-[(2S)-1-[[(4aR,5S)-2-(4-methylphenyl)-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
SMILESCc1ccc(N2C(=O)C[C@@H]3[C@@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)OC(C)(C)C)CCCN3C2=O)cc1
InChIInChI=1S/C31H37N5O5/c1-19-11-13-21(14-12-19)36-27(37)17-26-24(10-7-15-35(26)30(36)40)33-28(38)25(34-29(39)41-31(2,3)4)16-20-18-32-23-9-6-5-8-22(20)23/h5-6,8-9,11-14,18,24-26,32H,7,10,15-17H2,1-4H3,(H,33,38)(H,34,39)/t24-,25-,26+/m0/s1
InChIKeyCFELHZHMJBEVRS-KKUQBAQOSA-N
MW559.67 g/mol
LogP4.42
Rot. Bonds6

About tert-butyl N-[(2S)-1-[[(4aR,5S)-2-(4-methylphenyl)-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(4aR,5S)-2-(4-methylphenyl)-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (PubChem CID 10962743) has the molecular formula C31H37N5O5 and a molecular weight of 559.67 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(4aR,5S)-2-(4-methylphenyl)-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(4aR,5S)-2-(4-methylphenyl)-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
PubChem CID10962743
Molecular FormulaC31H37N5O5
Molecular Weight559.67 g/mol
Exact Mass559.28
IUPAC Nametert-butyl N-[(2S)-1-[[(4aR,5S)-2-(4-methylphenyl)-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
SMILESCc1ccc(N2C(=O)C[C@@H]3[C@@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)OC(C)(C)C)CCCN3C2=O)cc1
InChIInChI=1S/C31H37N5O5/c1-19-11-13-21(14-12-19)36-27(37)17-26-24(10-7-15-35(26)30(36)40)33-28(38)25(34-29(39)41-31(2,3)4)16-20-18-32-23-9-6-5-8-22(20)23/h5-6,8-9,11-14,18,24-26,32H,7,10,15-17H2,1-4H3,(H,33,38)(H,34,39)/t24-,25-,26+/m0/s1
InChIKeyCFELHZHMJBEVRS-KKUQBAQOSA-N
XLogP4.42
TPSA123.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.67
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-1-[[(4aR,5S)-2-(4-methylphenyl)-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(4aR,5S)-2-(4-methylphenyl)-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(4aR,5S)-2-(4-methylphenyl)-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate (CID 10962743) is tert-butyl N-[(2S)-1-[[(4aR,5S)-2-(4-methylphenyl)-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(4aR,5S)-2-(4-methylphenyl)-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(4aR,5S)-2-(4-methylphenyl)-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is Cc1ccc(N2C(=O)C[C@@H]3[C@@H](NC(=O)[C@H](Cc4c[nH]c5ccccc45)NC(=O)OC(C)(C)C)CCCN3C2=O)cc1.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(4aR,5S)-2-(4-methylphenyl)-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
The InChIKey is CFELHZHMJBEVRS-KKUQBAQOSA-N. The full InChI is InChI=1S/C31H37N5O5/c1-19-11-13-21(14-12-19)36-27(37)17-26-24(10-7-15-35(26)30(36)40)33-28(38)25(34-29(39)41-31(2,3)4)16-20-18-32-23-9-6-5-8-22(20)23/h5-6,8-9,11-14,18,24-26,32H,7,10,15-17H2,1-4H3,(H,33,38)(H,34,39)/t24-,25-,26+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(4aR,5S)-2-(4-methylphenyl)-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(4aR,5S)-2-(4-methylphenyl)-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate has a molecular weight of 559.67 g/mol, XLogP of 4.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(4aR,5S)-2-(4-methylphenyl)-1,3-dioxo-4,4a,5,6,7,8-hexahydropyrido[1,2-c]pyrimidin-5-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 10962743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).