N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide

C28H50N2O5 — CID 28962702

IUPACN-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide
SMILESCOCCN(CCOC)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)C3CCCCC3)[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C28H50N2O5/c1-19(27(33)30(15-17-34-4)16-18-35-5)22-11-13-28(3)14-12-23(20(2)24(28)25(22)31)29-26(32)21-9-7-6-8-10-21/h19-25,31H,6-18H2,1-5H3,(H,29,32)/t19-,20+,22+,23-,24+,25-,28-/m0/s1
InChIKeyFCBIIOCUSHGDQX-ZQALBEJHSA-N
MW494.72 g/mol
LogP3.63
Rot. Bonds10

About N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide

N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide (PubChem CID 28962702) has the molecular formula C28H50N2O5 and a molecular weight of 494.72 g/mol. Its IUPAC name is N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide
PubChem CID28962702
Molecular FormulaC28H50N2O5
Molecular Weight494.72 g/mol
Exact Mass494.37
IUPAC NameN-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide
SMILESCOCCN(CCOC)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)C3CCCCC3)[C@@H](C)[C@@H]2[C@H]1O
InChIInChI=1S/C28H50N2O5/c1-19(27(33)30(15-17-34-4)16-18-35-5)22-11-13-28(3)14-12-23(20(2)24(28)25(22)31)29-26(32)21-9-7-6-8-10-21/h19-25,31H,6-18H2,1-5H3,(H,29,32)/t19-,20+,22+,23-,24+,25-,28-/m0/s1
InChIKeyFCBIIOCUSHGDQX-ZQALBEJHSA-N
XLogP3.63
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.72
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide 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-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide?
The IUPAC name of N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide (CID 28962702) is N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide is COCCN(CCOC)C(=O)[C@@H](C)[C@H]1CC[C@@]2(C)CC[C@H](NC(=O)C3CCCCC3)[C@@H](C)[C@@H]2[C@H]1O.
What is the InChIKey of N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide?
The InChIKey is FCBIIOCUSHGDQX-ZQALBEJHSA-N. The full InChI is InChI=1S/C28H50N2O5/c1-19(27(33)30(15-17-34-4)16-18-35-5)22-11-13-28(3)14-12-23(20(2)24(28)25(22)31)29-26(32)21-9-7-6-8-10-21/h19-25,31H,6-18H2,1-5H3,(H,29,32)/t19-,20+,22+,23-,24+,25-,28-/m0/s1.
What are the key properties of N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide?
N-[(1S,2S,4aS,7R,8S,8aS)-7-[(2S)-1-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide has a molecular weight of 494.72 g/mol, XLogP of 3.63, 10 rotatable bonds, 2 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-[bis(2-methoxyethyl)amino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]cyclohexanecarboxamide is sourced from PubChem (CID 28962702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).