N-[(3S)-1-[[(2R)-3-(4-chlorophenyl)-2-[2-(diethylamino)ethylamino]propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-2,2-dimethyl-3-oxopropanamide

C30H48ClN5O3 — CID 90741886

IUPACN-[(3S)-1-[[(2R)-3-(4-chlorophenyl)-2-[2-(diethylamino)ethylamino]propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-2,2-dimethyl-3-oxopropanamide
SMILESCCN(CC)CCN[C@H](Cc1ccc(Cl)cc1)C(=O)NN1CC[C@H](N(C(=O)C(C)(C)C=O)C2CCCCC2)C1
InChIInChI=1S/C30H48ClN5O3/c1-5-34(6-2)19-17-32-27(20-23-12-14-24(31)15-13-23)28(38)33-35-18-16-26(21-35)36(25-10-8-7-9-11-25)29(39)30(3,4)22-37/h12-15,22,25-27,32H,5-11,16-21H2,1-4H3,(H,33,38)/t26-,27+/m0/s1
InChIKeyQUSVPSBOUBPIKI-RRPNLBNLSA-N
MW562.20 g/mol
LogP3.67
Rot. Bonds14

About N-[(3S)-1-[[(2R)-3-(4-chlorophenyl)-2-[2-(diethylamino)ethylamino]propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-2,2-dimethyl-3-oxopropanamide

N-[(3S)-1-[[(2R)-3-(4-chlorophenyl)-2-[2-(diethylamino)ethylamino]propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-2,2-dimethyl-3-oxopropanamide (PubChem CID 90741886) has the molecular formula C30H48ClN5O3 and a molecular weight of 562.20 g/mol. Its IUPAC name is N-[(3S)-1-[[(2R)-3-(4-chlorophenyl)-2-[2-(diethylamino)ethylamino]propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-2,2-dimethyl-3-oxopropanamide.

Molecular Properties

Compound NameN-[(3S)-1-[[(2R)-3-(4-chlorophenyl)-2-[2-(diethylamino)ethylamino]propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-2,2-dimethyl-3-oxopropanamide
PubChem CID90741886
Molecular FormulaC30H48ClN5O3
Molecular Weight562.20 g/mol
Exact Mass561.34
IUPAC NameN-[(3S)-1-[[(2R)-3-(4-chlorophenyl)-2-[2-(diethylamino)ethylamino]propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-2,2-dimethyl-3-oxopropanamide
SMILESCCN(CC)CCN[C@H](Cc1ccc(Cl)cc1)C(=O)NN1CC[C@H](N(C(=O)C(C)(C)C=O)C2CCCCC2)C1
InChIInChI=1S/C30H48ClN5O3/c1-5-34(6-2)19-17-32-27(20-23-12-14-24(31)15-13-23)28(38)33-35-18-16-26(21-35)36(25-10-8-7-9-11-25)29(39)30(3,4)22-37/h12-15,22,25-27,32H,5-11,16-21H2,1-4H3,(H,33,38)/t26-,27+/m0/s1
InChIKeyQUSVPSBOUBPIKI-RRPNLBNLSA-N
XLogP3.67
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.20
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-1-[[(2R)-3-(4-chlorophenyl)-2-[2-(diethylamino)ethylamino]propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-2,2-dimethyl-3-oxopropanamide?
The IUPAC name of N-[(3S)-1-[[(2R)-3-(4-chlorophenyl)-2-[2-(diethylamino)ethylamino]propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-2,2-dimethyl-3-oxopropanamide (CID 90741886) is N-[(3S)-1-[[(2R)-3-(4-chlorophenyl)-2-[2-(diethylamino)ethylamino]propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-2,2-dimethyl-3-oxopropanamide.
What is the SMILES notation for N-[(3S)-1-[[(2R)-3-(4-chlorophenyl)-2-[2-(diethylamino)ethylamino]propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-2,2-dimethyl-3-oxopropanamide?
The canonical SMILES for N-[(3S)-1-[[(2R)-3-(4-chlorophenyl)-2-[2-(diethylamino)ethylamino]propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-2,2-dimethyl-3-oxopropanamide is CCN(CC)CCN[C@H](Cc1ccc(Cl)cc1)C(=O)NN1CC[C@H](N(C(=O)C(C)(C)C=O)C2CCCCC2)C1.
What is the InChIKey of N-[(3S)-1-[[(2R)-3-(4-chlorophenyl)-2-[2-(diethylamino)ethylamino]propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-2,2-dimethyl-3-oxopropanamide?
The InChIKey is QUSVPSBOUBPIKI-RRPNLBNLSA-N. The full InChI is InChI=1S/C30H48ClN5O3/c1-5-34(6-2)19-17-32-27(20-23-12-14-24(31)15-13-23)28(38)33-35-18-16-26(21-35)36(25-10-8-7-9-11-25)29(39)30(3,4)22-37/h12-15,22,25-27,32H,5-11,16-21H2,1-4H3,(H,33,38)/t26-,27+/m0/s1.
What are the key properties of N-[(3S)-1-[[(2R)-3-(4-chlorophenyl)-2-[2-(diethylamino)ethylamino]propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-2,2-dimethyl-3-oxopropanamide?
N-[(3S)-1-[[(2R)-3-(4-chlorophenyl)-2-[2-(diethylamino)ethylamino]propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-2,2-dimethyl-3-oxopropanamide has a molecular weight of 562.20 g/mol, XLogP of 3.67, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-1-[[(2R)-3-(4-chlorophenyl)-2-[2-(diethylamino)ethylamino]propanoyl]amino]pyrrolidin-3-yl]-N-cyclohexyl-2,2-dimethyl-3-oxopropanamide is sourced from PubChem (CID 90741886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).