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

C44H66N10O6 — CID 101065306

IUPACmethyl (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
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@]1(c2ccccc2)C[C@H]1CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C)C(=O)OC
InChIInChI=1S/C44H66N10O6/c1-6-26(2)36(39(58)60-5)53-38(57)33(14-10-19-49-41(45)46)51-37(56)34(15-11-20-50-42(47)48)52-40(59)44(29-12-8-7-9-13-29)24-30(44)25-54-21-18-43(4)27(3)35(54)22-28-16-17-31(55)23-32(28)43/h7-9,12-13,16-17,23,26-27,30,33-36,55H,6,10-11,14-15,18-22,24-25H2,1-5H3,(H,51,56)(H,52,59)(H,53,57)(H4,45,46,49)(H4,47,48,50)/t26-,27-,30-,33-,34-,35+,36-,43+,44+/m0/s1
InChIKeySBWRMVHLCTUOFV-YJIUJXMOSA-N
MW831.08 g/mol
LogP1.65
Rot. Bonds20

About 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

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 (PubChem CID 101065306) has the molecular formula C44H66N10O6 and a molecular weight of 831.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID101065306
Molecular FormulaC44H66N10O6
Molecular Weight831.08 g/mol
Exact Mass830.52
IUPAC Namemethyl (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
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@]1(c2ccccc2)C[C@H]1CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C)C(=O)OC
InChIInChI=1S/C44H66N10O6/c1-6-26(2)36(39(58)60-5)53-38(57)33(14-10-19-49-41(45)46)51-37(56)34(15-11-20-50-42(47)48)52-40(59)44(29-12-8-7-9-13-29)24-30(44)25-54-21-18-43(4)27(3)35(54)22-28-16-17-31(55)23-32(28)43/h7-9,12-13,16-17,23,26-27,30,33-36,55H,6,10-11,14-15,18-22,24-25H2,1-5H3,(H,51,56)(H,52,59)(H,53,57)(H4,45,46,49)(H4,47,48,50)/t26-,27-,30-,33-,34-,35+,36-,43+,44+/m0/s1
InChIKeySBWRMVHLCTUOFV-YJIUJXMOSA-N
XLogP1.65
TPSA265.87 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.08
LogP ≤ 51.65
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

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 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 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-(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
2-[[2-[[2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid
CID 18491863
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanamide
CID 21121549
(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
2-[[2-[[2-(2-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoic acid
CID 18239754
(1R,9R,13S)-10-[(2R)-2-methoxypentyl]-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-ol
CID 10829312
(4S)-4-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]-5-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 12944641
methyl (2R)-2-[[(2R)-2-[(2-amino-3-phenylpropanoyl)amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylbutanoate
CID 42648992
2-[[2-[[2-[[2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18241113

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@]1(c2ccccc2)C[C@H]1CN1CC[C@@]2(C)c3cc(O)ccc3C[C@@H]1[C@@H]2C)C(=O)OC.
What is the InChIKey of 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?
The InChIKey is SBWRMVHLCTUOFV-YJIUJXMOSA-N. The full InChI is InChI=1S/C44H66N10O6/c1-6-26(2)36(39(58)60-5)53-38(57)33(14-10-19-49-41(45)46)51-37(56)34(15-11-20-50-42(47)48)52-40(59)44(29-12-8-7-9-13-29)24-30(44)25-54-21-18-43(4)27(3)35(54)22-28-16-17-31(55)23-32(28)43/h7-9,12-13,16-17,23,26-27,30,33-36,55H,6,10-11,14-15,18-22,24-25H2,1-5H3,(H,51,56)(H,52,59)(H,53,57)(H4,45,46,49)(H4,47,48,50)/t26-,27-,30-,33-,34-,35+,36-,43+,44+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 831.08 g/mol, XLogP of 1.65, 20 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 101065306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).