(3R)-1-[(1R,2S,5S)-3-[(2S)-2-amino-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-4-hydroxynon-8-ene-1,5-dione;hydrochloride

C29H47ClN2O4 — CID 159669002

IUPAC(3R)-1-[(1R,2S,5S)-3-[(2S)-2-amino-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-4-hydroxynon-8-ene-1,5-dione;hydrochloride
SMILESC=CCCC(=O)C(O)[C@@H](CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](N)C1(C)CCCCC1)C2(C)C)CC1CC1.Cl
InChIInChI=1S/C29H46N2O4.ClH/c1-5-6-10-21(32)25(34)19(15-18-11-12-18)16-22(33)24-23-20(28(23,2)3)17-31(24)27(35)26(30)29(4)13-8-7-9-14-29;/h5,18-20,23-26,34H,1,6-17,30H2,2-4H3;1H/t19-,20+,23+,24-,25?,26-;/m1./s1
InChIKeyJQDJBNPOWGDOKH-BSCQMQTPSA-N
MW523.16 g/mol
LogP4.46
Rot. Bonds12

About (3R)-1-[(1R,2S,5S)-3-[(2S)-2-amino-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-4-hydroxynon-8-ene-1,5-dione;hydrochloride

(3R)-1-[(1R,2S,5S)-3-[(2S)-2-amino-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-4-hydroxynon-8-ene-1,5-dione;hydrochloride (PubChem CID 159669002) has the molecular formula C29H47ClN2O4 and a molecular weight of 523.16 g/mol. Its IUPAC name is (3R)-1-[(1R,2S,5S)-3-[(2S)-2-amino-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-4-hydroxynon-8-ene-1,5-dione;hydrochloride.

Molecular Properties

Compound Name(3R)-1-[(1R,2S,5S)-3-[(2S)-2-amino-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-4-hydroxynon-8-ene-1,5-dione;hydrochloride
PubChem CID159669002
Molecular FormulaC29H47ClN2O4
Molecular Weight523.16 g/mol
Exact Mass522.32
IUPAC Name(3R)-1-[(1R,2S,5S)-3-[(2S)-2-amino-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-4-hydroxynon-8-ene-1,5-dione;hydrochloride
SMILESC=CCCC(=O)C(O)[C@@H](CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](N)C1(C)CCCCC1)C2(C)C)CC1CC1.Cl
InChIInChI=1S/C29H46N2O4.ClH/c1-5-6-10-21(32)25(34)19(15-18-11-12-18)16-22(33)24-23-20(28(23,2)3)17-31(24)27(35)26(30)29(4)13-8-7-9-14-29;/h5,18-20,23-26,34H,1,6-17,30H2,2-4H3;1H/t19-,20+,23+,24-,25?,26-;/m1./s1
InChIKeyJQDJBNPOWGDOKH-BSCQMQTPSA-N
XLogP4.46
TPSA100.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.16
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3R)-1-[(1R,2S,5S)-3-[(2S)-2-amino-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-4-hydroxynon-8-ene-1,5-dione;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(1R,2S,5S)-3-[(2S)-2-amino-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-4-hydroxynon-8-ene-1,5-dione;hydrochloride?
The IUPAC name of (3R)-1-[(1R,2S,5S)-3-[(2S)-2-amino-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-4-hydroxynon-8-ene-1,5-dione;hydrochloride (CID 159669002) is (3R)-1-[(1R,2S,5S)-3-[(2S)-2-amino-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-4-hydroxynon-8-ene-1,5-dione;hydrochloride.
What is the SMILES notation for (3R)-1-[(1R,2S,5S)-3-[(2S)-2-amino-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-4-hydroxynon-8-ene-1,5-dione;hydrochloride?
The canonical SMILES for (3R)-1-[(1R,2S,5S)-3-[(2S)-2-amino-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-4-hydroxynon-8-ene-1,5-dione;hydrochloride is C=CCCC(=O)C(O)[C@@H](CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](N)C1(C)CCCCC1)C2(C)C)CC1CC1.Cl.
What is the InChIKey of (3R)-1-[(1R,2S,5S)-3-[(2S)-2-amino-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-4-hydroxynon-8-ene-1,5-dione;hydrochloride?
The InChIKey is JQDJBNPOWGDOKH-BSCQMQTPSA-N. The full InChI is InChI=1S/C29H46N2O4.ClH/c1-5-6-10-21(32)25(34)19(15-18-11-12-18)16-22(33)24-23-20(28(23,2)3)17-31(24)27(35)26(30)29(4)13-8-7-9-14-29;/h5,18-20,23-26,34H,1,6-17,30H2,2-4H3;1H/t19-,20+,23+,24-,25?,26-;/m1./s1.
What are the key properties of (3R)-1-[(1R,2S,5S)-3-[(2S)-2-amino-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-4-hydroxynon-8-ene-1,5-dione;hydrochloride?
(3R)-1-[(1R,2S,5S)-3-[(2S)-2-amino-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-4-hydroxynon-8-ene-1,5-dione;hydrochloride has a molecular weight of 523.16 g/mol, XLogP of 4.46, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(1R,2S,5S)-3-[(2S)-2-amino-2-(1-methylcyclohexyl)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-4-hydroxynon-8-ene-1,5-dione;hydrochloride is sourced from PubChem (CID 159669002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).