(2S)-2-[(2R,5S)-2-[(1R)-5-[[(Z)-6-[amino-[(5-nitroindol-1-yl)methyl]amino]-5-(methylideneamino)hex-5-enyl]carbamoyl]-3-methyl-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

C52H72N6O17 — CID 87160470

IUPAC(2S)-2-[(2R,5S)-2-[(1R)-5-[[(Z)-6-[amino-[(5-nitroindol-1-yl)methyl]amino]-5-(methylideneamino)hex-5-enyl]carbamoyl]-3-methyl-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
SMILESC=N/C(=C\N(N)Cn1ccc2cc([N+](=O)[O-])ccc21)CCCCNC(=O)C1CC(C)C(O[C@@H]2OC(C)[C@@H](O)C(O)C2O)[C@H](O[C@@H]2OC(CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2OC(=O)c2ccccc2)C1
InChIInChI=1S/C52H72N6O17/c1-29-22-34(48(64)55-20-11-10-16-35(54-3)26-57(53)28-56-21-19-33-24-36(58(68)69)17-18-37(33)56)25-38(45(29)75-51-44(63)43(62)41(60)30(2)70-51)72-52-47(74-50(67)32-14-8-5-9-15-32)46(42(61)40(27-59)73-52)71-39(49(65)66)23-31-12-6-4-7-13-31/h5,8-9,14-15,17-19,21,24,26,29-31,34,38-47,51-52,59-63H,3-4,6-7,10-13,16,20,22-23,25,27-28,53H2,1-2H3,(H,55,64)(H,65,66)/b35-26-/t29?,30?,34?,38-,39+,40?,41-,42+,43?,44?,45?,46?,47?,51+,52-/m1/s1
InChIKeyDSDKFHDCHZRULG-XHZZDMLVSA-N
MW1053.17 g/mol
LogP3.27
Rot. Bonds23

About (2S)-2-[(2R,5S)-2-[(1R)-5-[[(Z)-6-[amino-[(5-nitroindol-1-yl)methyl]amino]-5-(methylideneamino)hex-5-enyl]carbamoyl]-3-methyl-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid

(2S)-2-[(2R,5S)-2-[(1R)-5-[[(Z)-6-[amino-[(5-nitroindol-1-yl)methyl]amino]-5-(methylideneamino)hex-5-enyl]carbamoyl]-3-methyl-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (PubChem CID 87160470) has the molecular formula C52H72N6O17 and a molecular weight of 1053.17 g/mol. Its IUPAC name is (2S)-2-[(2R,5S)-2-[(1R)-5-[[(Z)-6-[amino-[(5-nitroindol-1-yl)methyl]amino]-5-(methylideneamino)hex-5-enyl]carbamoyl]-3-methyl-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2R,5S)-2-[(1R)-5-[[(Z)-6-[amino-[(5-nitroindol-1-yl)methyl]amino]-5-(methylideneamino)hex-5-enyl]carbamoyl]-3-methyl-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
PubChem CID87160470
Molecular FormulaC52H72N6O17
Molecular Weight1053.17 g/mol
Exact Mass1052.50
IUPAC Name(2S)-2-[(2R,5S)-2-[(1R)-5-[[(Z)-6-[amino-[(5-nitroindol-1-yl)methyl]amino]-5-(methylideneamino)hex-5-enyl]carbamoyl]-3-methyl-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid
SMILESC=N/C(=C\N(N)Cn1ccc2cc([N+](=O)[O-])ccc21)CCCCNC(=O)C1CC(C)C(O[C@@H]2OC(C)[C@@H](O)C(O)C2O)[C@H](O[C@@H]2OC(CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2OC(=O)c2ccccc2)C1
InChIInChI=1S/C52H72N6O17/c1-29-22-34(48(64)55-20-11-10-16-35(54-3)26-57(53)28-56-21-19-33-24-36(58(68)69)17-18-37(33)56)25-38(45(29)75-51-44(63)43(62)41(60)30(2)70-51)72-52-47(74-50(67)32-14-8-5-9-15-32)46(42(61)40(27-59)73-52)71-39(49(65)66)23-31-12-6-4-7-13-31/h5,8-9,14-15,17-19,21,24,26,29-31,34,38-47,51-52,59-63H,3-4,6-7,10-13,16,20,22-23,25,27-28,53H2,1-2H3,(H,55,64)(H,65,66)/b35-26-/t29?,30?,34?,38-,39+,40?,41-,42+,43?,44?,45?,46?,47?,51+,52-/m1/s1
InChIKeyDSDKFHDCHZRULG-XHZZDMLVSA-N
XLogP3.27
TPSA329.69 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds23
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001053.17
LogP ≤ 53.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2R,5S)-2-[(1R)-5-[[(Z)-6-[amino-[(5-nitroindol-1-yl)methyl]amino]-5-(methylideneamino)hex-5-enyl]carbamoyl]-3-methyl-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?
The IUPAC name of (2S)-2-[(2R,5S)-2-[(1R)-5-[[(Z)-6-[amino-[(5-nitroindol-1-yl)methyl]amino]-5-(methylideneamino)hex-5-enyl]carbamoyl]-3-methyl-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid (CID 87160470) is (2S)-2-[(2R,5S)-2-[(1R)-5-[[(Z)-6-[amino-[(5-nitroindol-1-yl)methyl]amino]-5-(methylideneamino)hex-5-enyl]carbamoyl]-3-methyl-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid.
What is the SMILES notation for (2S)-2-[(2R,5S)-2-[(1R)-5-[[(Z)-6-[amino-[(5-nitroindol-1-yl)methyl]amino]-5-(methylideneamino)hex-5-enyl]carbamoyl]-3-methyl-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?
The canonical SMILES for (2S)-2-[(2R,5S)-2-[(1R)-5-[[(Z)-6-[amino-[(5-nitroindol-1-yl)methyl]amino]-5-(methylideneamino)hex-5-enyl]carbamoyl]-3-methyl-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is C=N/C(=C\N(N)Cn1ccc2cc([N+](=O)[O-])ccc21)CCCCNC(=O)C1CC(C)C(O[C@@H]2OC(C)[C@@H](O)C(O)C2O)[C@H](O[C@@H]2OC(CO)[C@H](O)C(O[C@@H](CC3CCCCC3)C(=O)O)C2OC(=O)c2ccccc2)C1.
What is the InChIKey of (2S)-2-[(2R,5S)-2-[(1R)-5-[[(Z)-6-[amino-[(5-nitroindol-1-yl)methyl]amino]-5-(methylideneamino)hex-5-enyl]carbamoyl]-3-methyl-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?
The InChIKey is DSDKFHDCHZRULG-XHZZDMLVSA-N. The full InChI is InChI=1S/C52H72N6O17/c1-29-22-34(48(64)55-20-11-10-16-35(54-3)26-57(53)28-56-21-19-33-24-36(58(68)69)17-18-37(33)56)25-38(45(29)75-51-44(63)43(62)41(60)30(2)70-51)72-52-47(74-50(67)32-14-8-5-9-15-32)46(42(61)40(27-59)73-52)71-39(49(65)66)23-31-12-6-4-7-13-31/h5,8-9,14-15,17-19,21,24,26,29-31,34,38-47,51-52,59-63H,3-4,6-7,10-13,16,20,22-23,25,27-28,53H2,1-2H3,(H,55,64)(H,65,66)/b35-26-/t29?,30?,34?,38-,39+,40?,41-,42+,43?,44?,45?,46?,47?,51+,52-/m1/s1.
What are the key properties of (2S)-2-[(2R,5S)-2-[(1R)-5-[[(Z)-6-[amino-[(5-nitroindol-1-yl)methyl]amino]-5-(methylideneamino)hex-5-enyl]carbamoyl]-3-methyl-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid?
(2S)-2-[(2R,5S)-2-[(1R)-5-[[(Z)-6-[amino-[(5-nitroindol-1-yl)methyl]amino]-5-(methylideneamino)hex-5-enyl]carbamoyl]-3-methyl-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid has a molecular weight of 1053.17 g/mol, XLogP of 3.27, 23 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2R,5S)-2-[(1R)-5-[[(Z)-6-[amino-[(5-nitroindol-1-yl)methyl]amino]-5-(methylideneamino)hex-5-enyl]carbamoyl]-3-methyl-2-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxycyclohexyl]oxy-3-benzoyloxy-5-hydroxy-6-(hydroxymethyl)oxan-4-yl]oxy-3-cyclohexylpropanoic acid is sourced from PubChem (CID 87160470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).