(2S)-2-aminobutanamide;N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxamide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-5-one;(4-nitrophenyl) carbonochloridate

C68H84ClN15O13 — CID 157242869

IUPAC(2S)-2-aminobutanamide;N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxamide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-5-one;(4-nitrophenyl) carbonochloridate
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCC3CCNCC3)c2)c(O)cc1O.CC[C@H](N)C(N)=O.CC[C@H](NC(=O)N1CCC(CCn2ccc3cc(-n4c(-c5cc(C(C)C)c(O)cc5O)n[nH]c4=O)ccc32)CC1)C(N)=O.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H39N7O5.C26H31N5O3.C7H4ClNO4.C4H10N2O/c1-4-24(28(32)41)33-30(42)37-12-8-19(9-13-37)7-11-36-14-10-20-15-21(5-6-25(20)36)38-29(34-35-31(38)43)23-16-22(18(2)3)26(39)17-27(23)40;1-16(2)20-14-21(24(33)15-23(20)32)25-28-29-26(34)31(25)19-3-4-22-18(13-19)8-12-30(22)11-7-17-5-9-27-10-6-17;8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-2-3(5)4(6)7/h5-6,10,14-19,24,39-40H,4,7-9,11-13H2,1-3H3,(H2,32,41)(H,33,42)(H,35,43);3-4,8,12-17,27,32-33H,5-7,9-11H2,1-2H3,(H,29,34);1-4H;3H,2,5H2,1H3,(H2,6,7)/t24-;;;3-/m0..0/s1
InChIKeyAVKJGZCWTRFEJK-UKXBTDTASA-N
MW1354.96 g/mol
LogP9.44
Rot. Bonds19

About (2S)-2-aminobutanamide;N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxamide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-5-one;(4-nitrophenyl) carbonochloridate

(2S)-2-aminobutanamide;N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxamide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-5-one;(4-nitrophenyl) carbonochloridate (PubChem CID 157242869) has the molecular formula C68H84ClN15O13 and a molecular weight of 1354.96 g/mol. Its IUPAC name is (2S)-2-aminobutanamide;N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxamide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-5-one;(4-nitrophenyl) carbonochloridate.

Molecular Properties

Compound Name(2S)-2-aminobutanamide;N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxamide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-5-one;(4-nitrophenyl) carbonochloridate
PubChem CID157242869
Molecular FormulaC68H84ClN15O13
Molecular Weight1354.96 g/mol
Exact Mass1353.61
IUPAC Name(2S)-2-aminobutanamide;N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxamide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-5-one;(4-nitrophenyl) carbonochloridate
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCC3CCNCC3)c2)c(O)cc1O.CC[C@H](N)C(N)=O.CC[C@H](NC(=O)N1CCC(CCn2ccc3cc(-n4c(-c5cc(C(C)C)c(O)cc5O)n[nH]c4=O)ccc32)CC1)C(N)=O.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H39N7O5.C26H31N5O3.C7H4ClNO4.C4H10N2O/c1-4-24(28(32)41)33-30(42)37-12-8-19(9-13-37)7-11-36-14-10-20-15-21(5-6-25(20)36)38-29(34-35-31(38)43)23-16-22(18(2)3)26(39)17-27(23)40;1-16(2)20-14-21(24(33)15-23(20)32)25-28-29-26(34)31(25)19-3-4-22-18(13-19)8-12-30(22)11-7-17-5-9-27-10-6-17;8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-2-3(5)4(6)7/h5-6,10,14-19,24,39-40H,4,7-9,11-13H2,1-3H3,(H2,32,41)(H,33,42)(H,35,43);3-4,8,12-17,27,32-33H,5-7,9-11H2,1-2H3,(H,29,34);1-4H;3H,2,5H2,1H3,(H2,6,7)/t24-;;;3-/m0..0/s1
InChIKeyAVKJGZCWTRFEJK-UKXBTDTASA-N
XLogP9.44
TPSA418.15 Ų
H-Bond Donors11
H-Bond Acceptors21
Rotatable Bonds19
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001354.96
LogP ≤ 59.44
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze (2S)-2-aminobutanamide;N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxamide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-5-one;(4-nitrophenyl) carbonochloridate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminobutanamide;N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxamide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-5-one;(4-nitrophenyl) carbonochloridate?
The IUPAC name of (2S)-2-aminobutanamide;N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxamide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-5-one;(4-nitrophenyl) carbonochloridate (CID 157242869) is (2S)-2-aminobutanamide;N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxamide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-5-one;(4-nitrophenyl) carbonochloridate.
What is the SMILES notation for (2S)-2-aminobutanamide;N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxamide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-5-one;(4-nitrophenyl) carbonochloridate?
The canonical SMILES for (2S)-2-aminobutanamide;N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxamide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-5-one;(4-nitrophenyl) carbonochloridate is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc3c(ccn3CCC3CCNCC3)c2)c(O)cc1O.CC[C@H](N)C(N)=O.CC[C@H](NC(=O)N1CCC(CCn2ccc3cc(-n4c(-c5cc(C(C)C)c(O)cc5O)n[nH]c4=O)ccc32)CC1)C(N)=O.O=C(Cl)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-2-aminobutanamide;N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxamide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-5-one;(4-nitrophenyl) carbonochloridate?
The InChIKey is AVKJGZCWTRFEJK-UKXBTDTASA-N. The full InChI is InChI=1S/C31H39N7O5.C26H31N5O3.C7H4ClNO4.C4H10N2O/c1-4-24(28(32)41)33-30(42)37-12-8-19(9-13-37)7-11-36-14-10-20-15-21(5-6-25(20)36)38-29(34-35-31(38)43)23-16-22(18(2)3)26(39)17-27(23)40;1-16(2)20-14-21(24(33)15-23(20)32)25-28-29-26(34)31(25)19-3-4-22-18(13-19)8-12-30(22)11-7-17-5-9-27-10-6-17;8-7(10)13-6-3-1-5(2-4-6)9(11)12;1-2-3(5)4(6)7/h5-6,10,14-19,24,39-40H,4,7-9,11-13H2,1-3H3,(H2,32,41)(H,33,42)(H,35,43);3-4,8,12-17,27,32-33H,5-7,9-11H2,1-2H3,(H,29,34);1-4H;3H,2,5H2,1H3,(H2,6,7)/t24-;;;3-/m0..0/s1.
What are the key properties of (2S)-2-aminobutanamide;N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxamide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-5-one;(4-nitrophenyl) carbonochloridate?
(2S)-2-aminobutanamide;N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxamide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-5-one;(4-nitrophenyl) carbonochloridate has a molecular weight of 1354.96 g/mol, XLogP of 9.44, 19 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminobutanamide;N-[(2S)-1-amino-1-oxobutan-2-yl]-4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethyl]piperidine-1-carboxamide;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[1-(2-piperidin-4-ylethyl)indol-5-yl]-1H-1,2,4-triazol-5-one;(4-nitrophenyl) carbonochloridate is sourced from PubChem (CID 157242869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).