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

C35H50N6O3 — CID 10769926

IUPACcis-(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
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)NCCCN=C(N)N
InChIInChI=1S/C35H50N6O3/c1-22(2)17-29(31(43)38-14-8-15-39-33(36)37)40-32(44)35(25-9-6-5-7-10-25)20-26(35)21-41-16-13-34(4)23(3)30(41)18-24-11-12-27(42)19-28(24)34/h5-7,9-12,19,22-23,26,29-30,42H,8,13-18,20-21H2,1-4H3,(H,38,43)(H,40,44)(H4,36,37,39)/t23-,26-,29+,30-,34-,35+/m1/s1
InChIKeyCJLAURITKRILJJ-WFVRDHKBSA-N
MW602.82 g/mol
LogP3.18
Rot. Bonds12

About 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

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 (PubChem CID 10769926) has the molecular formula C35H50N6O3 and a molecular weight of 602.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecis-(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
PubChem CID10769926
Molecular FormulaC35H50N6O3
Molecular Weight602.82 g/mol
Exact Mass602.39
IUPAC Namecis-(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
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)NCCCN=C(N)N
InChIInChI=1S/C35H50N6O3/c1-22(2)17-29(31(43)38-14-8-15-39-33(36)37)40-32(44)35(25-9-6-5-7-10-25)20-26(35)21-41-16-13-34(4)23(3)30(41)18-24-11-12-27(42)19-28(24)34/h5-7,9-12,19,22-23,26,29-30,42H,8,13-18,20-21H2,1-4H3,(H,38,43)(H,40,44)(H4,36,37,39)/t23-,26-,29+,30-,34-,35+/m1/s1
InChIKeyCJLAURITKRILJJ-WFVRDHKBSA-N
XLogP3.18
TPSA146.07 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.82
LogP ≤ 53.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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-(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
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
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-[6-(1-aminobutylideneamino)hexylamino]-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 10818699
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
(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
(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
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
(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
(1R,9R,13R)-1,13-dimethyl-10-[(1-methylcyclopropyl)methyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 86580797

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)NCCCN=C(N)N.
What is the InChIKey of 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?
The InChIKey is CJLAURITKRILJJ-WFVRDHKBSA-N. The full InChI is InChI=1S/C35H50N6O3/c1-22(2)17-29(31(43)38-14-8-15-39-33(36)37)40-32(44)35(25-9-6-5-7-10-25)20-26(35)21-41-16-13-34(4)23(3)30(41)18-24-11-12-27(42)19-28(24)34/h5-7,9-12,19,22-23,26,29-30,42H,8,13-18,20-21H2,1-4H3,(H,38,43)(H,40,44)(H4,36,37,39)/t23-,26-,29+,30-,34-,35+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 602.82 g/mol, XLogP of 3.18, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10769926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).