tert-butyl N-[(2S)-1-[[(4aS,5R)-2-cyclohexyl-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

C30H41N5O5 — CID 10482714

IUPACtert-butyl N-[(2S)-1-[[(4aS,5R)-2-cyclohexyl-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
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(C3CCCCC3)C(=O)C[C@@H]12
InChIInChI=1S/C30H41N5O5/c1-30(2,3)40-28(38)33-24(16-19-18-31-22-13-8-7-12-21(19)22)27(37)32-23-14-9-15-34-25(23)17-26(36)35(29(34)39)20-10-5-4-6-11-20/h7-8,12-13,18,20,23-25,31H,4-6,9-11,14-17H2,1-3H3,(H,32,37)(H,33,38)/t23-,24+,25+/m1/s1
InChIKeyPSRVOMNSTGJQHT-DSITVLBTSA-N
MW551.69 g/mol
LogP4.24
Rot. Bonds6

About tert-butyl N-[(2S)-1-[[(4aS,5R)-2-cyclohexyl-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-[[(4aS,5R)-2-cyclohexyl-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 10482714) has the molecular formula C30H41N5O5 and a molecular weight of 551.69 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(4aS,5R)-2-cyclohexyl-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-[[(4aS,5R)-2-cyclohexyl-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 CID10482714
Molecular FormulaC30H41N5O5
Molecular Weight551.69 g/mol
Exact Mass551.31
IUPAC Nametert-butyl N-[(2S)-1-[[(4aS,5R)-2-cyclohexyl-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
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(C3CCCCC3)C(=O)C[C@@H]12
InChIInChI=1S/C30H41N5O5/c1-30(2,3)40-28(38)33-24(16-19-18-31-22-13-8-7-12-21(19)22)27(37)32-23-14-9-15-34-25(23)17-26(36)35(29(34)39)20-10-5-4-6-11-20/h7-8,12-13,18,20,23-25,31H,4-6,9-11,14-17H2,1-3H3,(H,32,37)(H,33,38)/t23-,24+,25+/m1/s1
InChIKeyPSRVOMNSTGJQHT-DSITVLBTSA-N
XLogP4.24
TPSA123.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.69
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2S)-1-[[(4aS,5R)-2-cyclohexyl-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-[[(4aS,5R)-2-cyclohexyl-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-[[(4aS,5R)-2-cyclohexyl-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 10482714) is tert-butyl N-[(2S)-1-[[(4aS,5R)-2-cyclohexyl-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-[[(4aS,5R)-2-cyclohexyl-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-[[(4aS,5R)-2-cyclohexyl-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 CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H]1CCCN2C(=O)N(C3CCCCC3)C(=O)C[C@@H]12.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(4aS,5R)-2-cyclohexyl-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 PSRVOMNSTGJQHT-DSITVLBTSA-N. The full InChI is InChI=1S/C30H41N5O5/c1-30(2,3)40-28(38)33-24(16-19-18-31-22-13-8-7-12-21(19)22)27(37)32-23-14-9-15-34-25(23)17-26(36)35(29(34)39)20-10-5-4-6-11-20/h7-8,12-13,18,20,23-25,31H,4-6,9-11,14-17H2,1-3H3,(H,32,37)(H,33,38)/t23-,24+,25+/m1/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(4aS,5R)-2-cyclohexyl-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-[[(4aS,5R)-2-cyclohexyl-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 551.69 g/mol, XLogP of 4.24, 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-[[(4aS,5R)-2-cyclohexyl-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 10482714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).