cis-(1R,2S)-N-[(2S)-1-(5-aminopentylamino)-4-methyl-1-oxopentan-2-yl]-2-[[(1R,9R,13S)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide

C36H52N4O3 — CID 10579267

IUPACcis-(1R,2S)-N-[(2S)-1-(5-aminopentylamino)-4-methyl-1-oxopentan-2-yl]-2-[[(1R,9R,13S)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2C)C(=O)NCCCCCN
InChIInChI=1S/C36H52N4O3/c1-24(2)19-31(33(42)38-17-10-6-9-16-37)39-34(43)36(27-11-7-5-8-12-27)22-28(36)23-40-18-15-35(4)25(3)32(40)20-26-13-14-29(41)21-30(26)35/h5,7-8,11-14,21,24-25,28,31-32,41H,6,9-10,15-20,22-23,37H2,1-4H3,(H,38,42)(H,39,43)/t25-,28-,31+,32-,35-,36+/m1/s1
InChIKeyUOWIIRNEPQCBCG-JSRMPPJYSA-N
MW588.84 g/mol
LogP4.65
Rot. Bonds13

About cis-(1R,2S)-N-[(2S)-1-(5-aminopentylamino)-4-methyl-1-oxopentan-2-yl]-2-[[(1R,9R,13S)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide

cis-(1R,2S)-N-[(2S)-1-(5-aminopentylamino)-4-methyl-1-oxopentan-2-yl]-2-[[(1R,9R,13S)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide (PubChem CID 10579267) has the molecular formula C36H52N4O3 and a molecular weight of 588.84 g/mol. Its IUPAC name is cis-(1R,2S)-N-[(2S)-1-(5-aminopentylamino)-4-methyl-1-oxopentan-2-yl]-2-[[(1R,9R,13S)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-N-[(2S)-1-(5-aminopentylamino)-4-methyl-1-oxopentan-2-yl]-2-[[(1R,9R,13S)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide
PubChem CID10579267
Molecular FormulaC36H52N4O3
Molecular Weight588.84 g/mol
Exact Mass588.40
IUPAC Namecis-(1R,2S)-N-[(2S)-1-(5-aminopentylamino)-4-methyl-1-oxopentan-2-yl]-2-[[(1R,9R,13S)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2C)C(=O)NCCCCCN
InChIInChI=1S/C36H52N4O3/c1-24(2)19-31(33(42)38-17-10-6-9-16-37)39-34(43)36(27-11-7-5-8-12-27)22-28(36)23-40-18-15-35(4)25(3)32(40)20-26-13-14-29(41)21-30(26)35/h5,7-8,11-14,21,24-25,28,31-32,41H,6,9-10,15-20,22-23,37H2,1-4H3,(H,38,42)(H,39,43)/t25-,28-,31+,32-,35-,36+/m1/s1
InChIKeyUOWIIRNEPQCBCG-JSRMPPJYSA-N
XLogP4.65
TPSA107.69 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.84
LogP ≤ 54.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze cis-(1R,2S)-N-[(2S)-1-(5-aminopentylamino)-4-methyl-1-oxopentan-2-yl]-2-[[(1R,9R,13S)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

cis-(1R,2S)-N-[(2S)-1-[3-(diaminomethylideneamino)propylamino]-4-methyl-1-oxopentan-2-yl]-2-[[(1R,9R,13S)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide
CID 10769926
cis-(1R,2S)-N-[(2S)-1-[3-(1-aminopropylideneamino)propylamino]-4-methyl-1-oxopentan-2-yl]-2-[[(1R,9R,13S)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide
CID 10746377
cis-(1S,2R)-N-[2-[[(2R)-1-[5-(1-aminopropylideneamino)pentylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide
CID 12042780
cis-(1R,2S)-N-[2-[[(2S)-1-[3-(1-aminopentylideneamino)propylamino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-2-[[(1R,9R,13S)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide
CID 10508930
methyl 2-[(4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl)methyl]-1-phenylcyclopropane-1-carboxylate
CID 54561684
methyl (2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(1S,2R)-2-[[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropanecarbonyl]amino]pentanoyl]amino]pentanoyl]amino]-3-methylpentanoate
CID 101065306
(1R,13R)-10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 23986637
(1R,9R,13R)-10-benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide
CID 56843320
(1S,9S)-10-benzyl-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol;hydrobromide
CID 91809066
(1S,9S,13S)-10-(3-fluoropropyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 134611799
acetic acid;1,13-dimethyl-10-(3-methylbut-2-enyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 172863882
(5S)-5-[[(1S,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]oxolan-2-one
CID 73355913

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-N-[(2S)-1-(5-aminopentylamino)-4-methyl-1-oxopentan-2-yl]-2-[[(1R,9R,13S)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-N-[(2S)-1-(5-aminopentylamino)-4-methyl-1-oxopentan-2-yl]-2-[[(1R,9R,13S)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide (CID 10579267) is cis-(1R,2S)-N-[(2S)-1-(5-aminopentylamino)-4-methyl-1-oxopentan-2-yl]-2-[[(1R,9R,13S)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-N-[(2S)-1-(5-aminopentylamino)-4-methyl-1-oxopentan-2-yl]-2-[[(1R,9R,13S)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-N-[(2S)-1-(5-aminopentylamino)-4-methyl-1-oxopentan-2-yl]-2-[[(1R,9R,13S)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide is CC(C)C[C@H](NC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2C)C(=O)NCCCCCN.
What is the InChIKey of cis-(1R,2S)-N-[(2S)-1-(5-aminopentylamino)-4-methyl-1-oxopentan-2-yl]-2-[[(1R,9R,13S)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide?
The InChIKey is UOWIIRNEPQCBCG-JSRMPPJYSA-N. The full InChI is InChI=1S/C36H52N4O3/c1-24(2)19-31(33(42)38-17-10-6-9-16-37)39-34(43)36(27-11-7-5-8-12-27)22-28(36)23-40-18-15-35(4)25(3)32(40)20-26-13-14-29(41)21-30(26)35/h5,7-8,11-14,21,24-25,28,31-32,41H,6,9-10,15-20,22-23,37H2,1-4H3,(H,38,42)(H,39,43)/t25-,28-,31+,32-,35-,36+/m1/s1.
What are the key properties of cis-(1R,2S)-N-[(2S)-1-(5-aminopentylamino)-4-methyl-1-oxopentan-2-yl]-2-[[(1R,9R,13S)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide?
cis-(1R,2S)-N-[(2S)-1-(5-aminopentylamino)-4-methyl-1-oxopentan-2-yl]-2-[[(1R,9R,13S)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide has a molecular weight of 588.84 g/mol, XLogP of 4.65, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,2S)-N-[(2S)-1-(5-aminopentylamino)-4-methyl-1-oxopentan-2-yl]-2-[[(1R,9R,13S)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]methyl]-1-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 10579267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).