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

C37H53N5O3 — CID 10746377

IUPACcis-(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
SMILESCC/C(N)=N\CCCNC(=O)[C@H](CC(C)C)NC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2C
InChIInChI=1S/C37H53N5O3/c1-6-33(38)39-16-10-17-40-34(44)31(19-24(2)3)41-35(45)37(27-11-8-7-9-12-27)22-28(37)23-42-18-15-36(5)25(4)32(42)20-26-13-14-29(43)21-30(26)36/h7-9,11-14,21,24-25,28,31-32,43H,6,10,15-20,22-23H2,1-5H3,(H2,38,39)(H,40,44)(H,41,45)/t25-,28-,31+,32-,36-,37+/m1/s1
InChIKeyDCQRGZSTPIFTHA-HUCNRTPYSA-N
MW615.86 g/mol
LogP4.68
Rot. Bonds13

About 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

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 (PubChem CID 10746377) has the molecular formula C37H53N5O3 and a molecular weight of 615.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecis-(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
PubChem CID10746377
Molecular FormulaC37H53N5O3
Molecular Weight615.86 g/mol
Exact Mass615.41
IUPAC Namecis-(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
SMILESCC/C(N)=N\CCCNC(=O)[C@H](CC(C)C)NC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2C
InChIInChI=1S/C37H53N5O3/c1-6-33(38)39-16-10-17-40-34(44)31(19-24(2)3)41-35(45)37(27-11-8-7-9-12-27)22-28(37)23-42-18-15-36(5)25(4)32(42)20-26-13-14-29(43)21-30(26)36/h7-9,11-14,21,24-25,28,31-32,43H,6,10,15-20,22-23H2,1-5H3,(H2,38,39)(H,40,44)(H,41,45)/t25-,28-,31+,32-,36-,37+/m1/s1
InChIKeyDCQRGZSTPIFTHA-HUCNRTPYSA-N
XLogP4.68
TPSA120.05 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.86
LogP ≤ 54.68
H-Bond Donors ≤ 54
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-(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 with MolForge

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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-(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
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
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
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
5-[(1R,9R,13R)-4-hydroxy-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-10-yl]pentanenitrile
CID 10854231
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-[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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC/C(N)=N\CCCNC(=O)[C@H](CC(C)C)NC(=O)[C@]1(c2ccccc2)C[C@@H]1CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@H]2C.
What is the InChIKey of 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?
The InChIKey is DCQRGZSTPIFTHA-HUCNRTPYSA-N. The full InChI is InChI=1S/C37H53N5O3/c1-6-33(38)39-16-10-17-40-34(44)31(19-24(2)3)41-35(45)37(27-11-8-7-9-12-27)22-28(37)23-42-18-15-36(5)25(4)32(42)20-26-13-14-29(43)21-30(26)36/h7-9,11-14,21,24-25,28,31-32,43H,6,10,15-20,22-23H2,1-5H3,(H2,38,39)(H,40,44)(H,41,45)/t25-,28-,31+,32-,36-,37+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 615.86 g/mol, XLogP of 4.68, 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-[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 is sourced from PubChem (CID 10746377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).