N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide

C24H38N4O3 — CID 28963101

IUPACN-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide
SMILESC[C@H]1[C@@H]2[C@@H](O)[C@@H]([C@H](C)C(=O)NC(C)(C)C)CC[C@@]2(C)CC[C@@H]1NC(=O)c1cncnc1
InChIInChI=1S/C24H38N4O3/c1-14(21(30)28-23(3,4)5)17-7-9-24(6)10-8-18(15(2)19(24)20(17)29)27-22(31)16-11-25-13-26-12-16/h11-15,17-20,29H,7-10H2,1-6H3,(H,27,31)(H,28,30)/t14-,15+,17+,18-,19+,20-,24-/m0/s1
InChIKeyAHYOULLZEJFZLK-QLLKMDCOSA-N
MW430.59 g/mol
LogP2.95
Rot. Bonds4

About N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide

N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide (PubChem CID 28963101) has the molecular formula C24H38N4O3 and a molecular weight of 430.59 g/mol. Its IUPAC name is N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide
PubChem CID28963101
Molecular FormulaC24H38N4O3
Molecular Weight430.59 g/mol
Exact Mass430.29
IUPAC NameN-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide
SMILESC[C@H]1[C@@H]2[C@@H](O)[C@@H]([C@H](C)C(=O)NC(C)(C)C)CC[C@@]2(C)CC[C@@H]1NC(=O)c1cncnc1
InChIInChI=1S/C24H38N4O3/c1-14(21(30)28-23(3,4)5)17-7-9-24(6)10-8-18(15(2)19(24)20(17)29)27-22(31)16-11-25-13-26-12-16/h11-15,17-20,29H,7-10H2,1-6H3,(H,27,31)(H,28,30)/t14-,15+,17+,18-,19+,20-,24-/m0/s1
InChIKeyAHYOULLZEJFZLK-QLLKMDCOSA-N
XLogP2.95
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.59
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide (CID 28963101) is N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide is C[C@H]1[C@@H]2[C@@H](O)[C@@H]([C@H](C)C(=O)NC(C)(C)C)CC[C@@]2(C)CC[C@@H]1NC(=O)c1cncnc1.
What is the InChIKey of N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide?
The InChIKey is AHYOULLZEJFZLK-QLLKMDCOSA-N. The full InChI is InChI=1S/C24H38N4O3/c1-14(21(30)28-23(3,4)5)17-7-9-24(6)10-8-18(15(2)19(24)20(17)29)27-22(31)16-11-25-13-26-12-16/h11-15,17-20,29H,7-10H2,1-6H3,(H,27,31)(H,28,30)/t14-,15+,17+,18-,19+,20-,24-/m0/s1.
What are the key properties of N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide?
N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide has a molecular weight of 430.59 g/mol, XLogP of 2.95, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 28963101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).