[(1S,5R,6R)-6-acetamido-3-ethoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]azanium;(3R,4R,5S)-4-acetamido-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid;ethyl (3R,4R,5S)-4-acetamido-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3-pentan-3-yloxycyclohexene-1-carboxylate;molecular hydrogen;oxido-oxidooxy-oxophosphanium

C60H105N8O20P — CID 159616591

IUPAC[(1S,5R,6R)-6-acetamido-3-ethoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]azanium;(3R,4R,5S)-4-acetamido-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid;ethyl (3R,4R,5S)-4-acetamido-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3-pentan-3-yloxycyclohexene-1-carboxylate;molecular hydrogen;oxido-oxidooxy-oxophosphanium
SMILESC=C(NC(=O)OC(C)(C)C)N[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O.C=C(NC(=O)OC(C)(C)C)N[C@H]1CC(C(=O)OCC)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O.CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H]([NH3+])C1.O=[P+]([O-])O[O-].[H][H]
InChIInChI=1S/C23H39N3O6.C21H35N3O6.C16H28N2O4.HO4P.H2/c1-9-17(10-2)31-19-13-16(21(28)30-11-3)12-18(20(19)26-15(5)27)24-14(4)25-22(29)32-23(6,7)8;1-8-15(9-2)29-17-11-14(19(26)27)10-16(18(17)24-13(4)25)22-12(3)23-20(28)30-21(5,6)7;1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19;1-4-5(2)3;/h13,17-20,24H,4,9-12H2,1-3,5-8H3,(H,25,29)(H,26,27);11,15-18,22H,3,8-10H2,1-2,4-7H3,(H,23,28)(H,24,25)(H,26,27);9,12-15H,5-8,17H2,1-4H3,(H,18,19);1H;1H/t18-,19+,20+;16-,17+,18+;13-,14+,15+;;/m000../s1
InChIKeyMNJBWDHENIBKKG-FWHRZOGVSA-N
MW1289.51 g/mol
LogP4.46
Rot. Bonds27

About [(1S,5R,6R)-6-acetamido-3-ethoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]azanium;(3R,4R,5S)-4-acetamido-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid;ethyl (3R,4R,5S)-4-acetamido-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3-pentan-3-yloxycyclohexene-1-carboxylate;molecular hydrogen;oxido-oxidooxy-oxophosphanium

[(1S,5R,6R)-6-acetamido-3-ethoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]azanium;(3R,4R,5S)-4-acetamido-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid;ethyl (3R,4R,5S)-4-acetamido-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3-pentan-3-yloxycyclohexene-1-carboxylate;molecular hydrogen;oxido-oxidooxy-oxophosphanium (PubChem CID 159616591) has the molecular formula C60H105N8O20P and a molecular weight of 1289.51 g/mol. Its IUPAC name is [(1S,5R,6R)-6-acetamido-3-ethoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]azanium;(3R,4R,5S)-4-acetamido-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid;ethyl (3R,4R,5S)-4-acetamido-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3-pentan-3-yloxycyclohexene-1-carboxylate;molecular hydrogen;oxido-oxidooxy-oxophosphanium.

Molecular Properties

Compound Name[(1S,5R,6R)-6-acetamido-3-ethoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]azanium;(3R,4R,5S)-4-acetamido-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid;ethyl (3R,4R,5S)-4-acetamido-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3-pentan-3-yloxycyclohexene-1-carboxylate;molecular hydrogen;oxido-oxidooxy-oxophosphanium
PubChem CID159616591
Molecular FormulaC60H105N8O20P
Molecular Weight1289.51 g/mol
Exact Mass1288.72
IUPAC Name[(1S,5R,6R)-6-acetamido-3-ethoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]azanium;(3R,4R,5S)-4-acetamido-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid;ethyl (3R,4R,5S)-4-acetamido-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3-pentan-3-yloxycyclohexene-1-carboxylate;molecular hydrogen;oxido-oxidooxy-oxophosphanium
SMILESC=C(NC(=O)OC(C)(C)C)N[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O.C=C(NC(=O)OC(C)(C)C)N[C@H]1CC(C(=O)OCC)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O.CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H]([NH3+])C1.O=[P+]([O-])O[O-].[H][H]
InChIInChI=1S/C23H39N3O6.C21H35N3O6.C16H28N2O4.HO4P.H2/c1-9-17(10-2)31-19-13-16(21(28)30-11-3)12-18(20(19)26-15(5)27)24-14(4)25-22(29)32-23(6,7)8;1-8-15(9-2)29-17-11-14(19(26)27)10-16(18(17)24-13(4)25)22-12(3)23-20(28)30-21(5,6)7;1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19;1-4-5(2)3;/h13,17-20,24H,4,9-12H2,1-3,5-8H3,(H,25,29)(H,26,27);11,15-18,22H,3,8-10H2,1-2,4-7H3,(H,23,28)(H,24,25)(H,26,27);9,12-15H,5-8,17H2,1-4H3,(H,18,19);1H;1H/t18-,19+,20+;16-,17+,18+;13-,14+,15+;;/m000../s1
InChIKeyMNJBWDHENIBKKG-FWHRZOGVSA-N
XLogP4.46
TPSA405.67 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds27
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001289.51
LogP ≤ 54.46
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(1S,5R,6R)-6-acetamido-3-ethoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]azanium;(3R,4R,5S)-4-acetamido-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid;ethyl (3R,4R,5S)-4-acetamido-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3-pentan-3-yloxycyclohexene-1-carboxylate;molecular hydrogen;oxido-oxidooxy-oxophosphanium 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

ethyl 4,5-diacetamido-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 146156596
ethyl (3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-[(2,2,2-trifluoroacetyl)amino]cyclohexene-1-carboxylate
CID 146065661
ethyl (3R,4R,5S)-4-acetamido-5-[[(ethoxycarbonylamino)-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 141448834
4-acetamido-5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 76761337
ethyl (3R,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 44512453
ethyl (3R,4R,5S)-4-acetamido-5-[(2-aminoacetyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylate;phosphoric acid
CID 46201074
ethyl (3S,4R,5R)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;hydrochloride
CID 163202620
ethyl (3R,4R,5S)-4-acetamido-5-amino-3-pentan-3-yloxycyclohexene-1-carboxylate;formic acid
CID 175155006
(3R,4R,5S)-4-acetamido-5-[di(propan-2-yl)carbamothioylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 162644157
(3R,4R,5S)-4-acetamido-5-[(2-methylpropylamino)carbamoylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid
CID 164616658
ethyl (3R,4R,5S,6R)-4-acetamido-6-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pentan-3-yloxycyclohexene-1-carboxylate
CID 10646105
(3R,4R,5S)-4-acetamido-5-[(N'-ethylcarbamimidoyl)amino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid;2,2,2-trifluoroacetic acid
CID 90671618

Frequently Asked Questions

What is the IUPAC name of [(1S,5R,6R)-6-acetamido-3-ethoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]azanium;(3R,4R,5S)-4-acetamido-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid;ethyl (3R,4R,5S)-4-acetamido-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3-pentan-3-yloxycyclohexene-1-carboxylate;molecular hydrogen;oxido-oxidooxy-oxophosphanium?
The IUPAC name of [(1S,5R,6R)-6-acetamido-3-ethoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]azanium;(3R,4R,5S)-4-acetamido-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid;ethyl (3R,4R,5S)-4-acetamido-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3-pentan-3-yloxycyclohexene-1-carboxylate;molecular hydrogen;oxido-oxidooxy-oxophosphanium (CID 159616591) is [(1S,5R,6R)-6-acetamido-3-ethoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]azanium;(3R,4R,5S)-4-acetamido-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid;ethyl (3R,4R,5S)-4-acetamido-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3-pentan-3-yloxycyclohexene-1-carboxylate;molecular hydrogen;oxido-oxidooxy-oxophosphanium.
What is the SMILES notation for [(1S,5R,6R)-6-acetamido-3-ethoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]azanium;(3R,4R,5S)-4-acetamido-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid;ethyl (3R,4R,5S)-4-acetamido-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3-pentan-3-yloxycyclohexene-1-carboxylate;molecular hydrogen;oxido-oxidooxy-oxophosphanium?
The canonical SMILES for [(1S,5R,6R)-6-acetamido-3-ethoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]azanium;(3R,4R,5S)-4-acetamido-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid;ethyl (3R,4R,5S)-4-acetamido-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3-pentan-3-yloxycyclohexene-1-carboxylate;molecular hydrogen;oxido-oxidooxy-oxophosphanium is C=C(NC(=O)OC(C)(C)C)N[C@H]1CC(C(=O)O)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O.C=C(NC(=O)OC(C)(C)C)N[C@H]1CC(C(=O)OCC)=C[C@@H](OC(CC)CC)[C@@H]1NC(C)=O.CCOC(=O)C1=C[C@@H](OC(CC)CC)[C@H](NC(C)=O)[C@@H]([NH3+])C1.O=[P+]([O-])O[O-].[H][H].
What is the InChIKey of [(1S,5R,6R)-6-acetamido-3-ethoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]azanium;(3R,4R,5S)-4-acetamido-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid;ethyl (3R,4R,5S)-4-acetamido-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3-pentan-3-yloxycyclohexene-1-carboxylate;molecular hydrogen;oxido-oxidooxy-oxophosphanium?
The InChIKey is MNJBWDHENIBKKG-FWHRZOGVSA-N. The full InChI is InChI=1S/C23H39N3O6.C21H35N3O6.C16H28N2O4.HO4P.H2/c1-9-17(10-2)31-19-13-16(21(28)30-11-3)12-18(20(19)26-15(5)27)24-14(4)25-22(29)32-23(6,7)8;1-8-15(9-2)29-17-11-14(19(26)27)10-16(18(17)24-13(4)25)22-12(3)23-20(28)30-21(5,6)7;1-5-12(6-2)22-14-9-11(16(20)21-7-3)8-13(17)15(14)18-10(4)19;1-4-5(2)3;/h13,17-20,24H,4,9-12H2,1-3,5-8H3,(H,25,29)(H,26,27);11,15-18,22H,3,8-10H2,1-2,4-7H3,(H,23,28)(H,24,25)(H,26,27);9,12-15H,5-8,17H2,1-4H3,(H,18,19);1H;1H/t18-,19+,20+;16-,17+,18+;13-,14+,15+;;/m000../s1.
What are the key properties of [(1S,5R,6R)-6-acetamido-3-ethoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]azanium;(3R,4R,5S)-4-acetamido-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid;ethyl (3R,4R,5S)-4-acetamido-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3-pentan-3-yloxycyclohexene-1-carboxylate;molecular hydrogen;oxido-oxidooxy-oxophosphanium?
[(1S,5R,6R)-6-acetamido-3-ethoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]azanium;(3R,4R,5S)-4-acetamido-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid;ethyl (3R,4R,5S)-4-acetamido-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3-pentan-3-yloxycyclohexene-1-carboxylate;molecular hydrogen;oxido-oxidooxy-oxophosphanium has a molecular weight of 1289.51 g/mol, XLogP of 4.46, 27 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R,6R)-6-acetamido-3-ethoxycarbonyl-5-pentan-3-yloxycyclohex-3-en-1-yl]azanium;(3R,4R,5S)-4-acetamido-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3-pentan-3-yloxycyclohexene-1-carboxylic acid;ethyl (3R,4R,5S)-4-acetamido-5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenylamino]-3-pentan-3-yloxycyclohexene-1-carboxylate;molecular hydrogen;oxido-oxidooxy-oxophosphanium is sourced from PubChem (CID 159616591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).