N-(2-amino-2-oxoethyl)-1-[6-(diaminomethylideneamino)-3-[[2-[[2-[[2-[[2-[[4-[2-(ethenylamino)phenyl]-2-[[2-(1H-imidazol-5-ylmethyl)-4-oxo-4-(5-oxopyrrolidin-2-yl)butanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]-4-methylpentanoyl]amino]-2-oxohexyl]pyrrolidine-2-carboxamide;azane;4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid

C91H109N17O19 — CID 25078139

IUPACN-(2-amino-2-oxoethyl)-1-[6-(diaminomethylideneamino)-3-[[2-[[2-[[2-[[2-[[4-[2-(ethenylamino)phenyl]-2-[[2-(1H-imidazol-5-ylmethyl)-4-oxo-4-(5-oxopyrrolidin-2-yl)butanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]-4-methylpentanoyl]amino]-2-oxohexyl]pyrrolidine-2-carboxamide;azane;4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid
SMILESC=CNc1ccccc1CCC(NC(=O)C(CC(=O)C1CCC(=O)N1)Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC1=CCc2ccccc21)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)CN1CCCC1C(=O)NCC(N)=O.N.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
InChIInChI=1S/C68H90N16O13.C23H16O6.H3N/c1-4-73-48-14-8-6-12-42(48)21-24-51(79-61(91)44(31-45-34-72-38-76-45)33-57(87)50-25-26-60(90)77-50)62(92)83-55(37-85)66(96)81-53(30-40-17-22-46(86)23-18-40)64(94)82-54(32-43-20-19-41-11-5-7-13-47(41)43)65(95)80-52(29-39(2)3)63(93)78-49(15-9-27-74-68(70)71)58(88)36-84-28-10-16-56(84)67(97)75-35-59(69)89;24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;/h4-8,11-14,17-18,20,22-23,34,38-39,44,49-56,73,85-86H,1,9-10,15-16,19,21,24-33,35-37H2,2-3H3,(H2,69,89)(H,72,76)(H,75,97)(H,77,90)(H,78,93)(H,79,91)(H,80,95)(H,81,96)(H,82,94)(H,83,92)(H4,70,71,74);1-10,24-25H,11H2,(H,26,27)(H,28,29);1H3
InChIKeyJYIAYTFCJCINSR-UHFFFAOYSA-N
MW1744.97 g/mol
LogP4.16
Rot. Bonds43

About N-(2-amino-2-oxoethyl)-1-[6-(diaminomethylideneamino)-3-[[2-[[2-[[2-[[2-[[4-[2-(ethenylamino)phenyl]-2-[[2-(1H-imidazol-5-ylmethyl)-4-oxo-4-(5-oxopyrrolidin-2-yl)butanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]-4-methylpentanoyl]amino]-2-oxohexyl]pyrrolidine-2-carboxamide;azane;4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid

N-(2-amino-2-oxoethyl)-1-[6-(diaminomethylideneamino)-3-[[2-[[2-[[2-[[2-[[4-[2-(ethenylamino)phenyl]-2-[[2-(1H-imidazol-5-ylmethyl)-4-oxo-4-(5-oxopyrrolidin-2-yl)butanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]-4-methylpentanoyl]amino]-2-oxohexyl]pyrrolidine-2-carboxamide;azane;4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid (PubChem CID 25078139) has the molecular formula C91H109N17O19 and a molecular weight of 1744.97 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-1-[6-(diaminomethylideneamino)-3-[[2-[[2-[[2-[[2-[[4-[2-(ethenylamino)phenyl]-2-[[2-(1H-imidazol-5-ylmethyl)-4-oxo-4-(5-oxopyrrolidin-2-yl)butanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]-4-methylpentanoyl]amino]-2-oxohexyl]pyrrolidine-2-carboxamide;azane;4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-1-[6-(diaminomethylideneamino)-3-[[2-[[2-[[2-[[2-[[4-[2-(ethenylamino)phenyl]-2-[[2-(1H-imidazol-5-ylmethyl)-4-oxo-4-(5-oxopyrrolidin-2-yl)butanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]-4-methylpentanoyl]amino]-2-oxohexyl]pyrrolidine-2-carboxamide;azane;4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid
PubChem CID25078139
Molecular FormulaC91H109N17O19
Molecular Weight1744.97 g/mol
Exact Mass1743.81
IUPAC NameN-(2-amino-2-oxoethyl)-1-[6-(diaminomethylideneamino)-3-[[2-[[2-[[2-[[2-[[4-[2-(ethenylamino)phenyl]-2-[[2-(1H-imidazol-5-ylmethyl)-4-oxo-4-(5-oxopyrrolidin-2-yl)butanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]-4-methylpentanoyl]amino]-2-oxohexyl]pyrrolidine-2-carboxamide;azane;4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid
SMILESC=CNc1ccccc1CCC(NC(=O)C(CC(=O)C1CCC(=O)N1)Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC1=CCc2ccccc21)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)CN1CCCC1C(=O)NCC(N)=O.N.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O
InChIInChI=1S/C68H90N16O13.C23H16O6.H3N/c1-4-73-48-14-8-6-12-42(48)21-24-51(79-61(91)44(31-45-34-72-38-76-45)33-57(87)50-25-26-60(90)77-50)62(92)83-55(37-85)66(96)81-53(30-40-17-22-46(86)23-18-40)64(94)82-54(32-43-20-19-41-11-5-7-13-47(41)43)65(95)80-52(29-39(2)3)63(93)78-49(15-9-27-74-68(70)71)58(88)36-84-28-10-16-56(84)67(97)75-35-59(69)89;24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;/h4-8,11-14,17-18,20,22-23,34,38-39,44,49-56,73,85-86H,1,9-10,15-16,19,21,24-33,35-37H2,2-3H3,(H2,69,89)(H,72,76)(H,75,97)(H,77,90)(H,78,93)(H,79,91)(H,80,95)(H,81,96)(H,82,94)(H,83,92)(H4,70,71,74);1-10,24-25H,11H2,(H,26,27)(H,28,29);1H3
InChIKeyJYIAYTFCJCINSR-UHFFFAOYSA-N
XLogP4.16
TPSA608.90 Ų
H-Bond Donors20
H-Bond Acceptors22
Rotatable Bonds43
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001744.97
LogP ≤ 54.16
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1022

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'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-1-[6-(diaminomethylideneamino)-3-[[2-[[2-[[2-[[2-[[4-[2-(ethenylamino)phenyl]-2-[[2-(1H-imidazol-5-ylmethyl)-4-oxo-4-(5-oxopyrrolidin-2-yl)butanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]-4-methylpentanoyl]amino]-2-oxohexyl]pyrrolidine-2-carboxamide;azane;4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid?
The IUPAC name of N-(2-amino-2-oxoethyl)-1-[6-(diaminomethylideneamino)-3-[[2-[[2-[[2-[[2-[[4-[2-(ethenylamino)phenyl]-2-[[2-(1H-imidazol-5-ylmethyl)-4-oxo-4-(5-oxopyrrolidin-2-yl)butanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]-4-methylpentanoyl]amino]-2-oxohexyl]pyrrolidine-2-carboxamide;azane;4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid (CID 25078139) is N-(2-amino-2-oxoethyl)-1-[6-(diaminomethylideneamino)-3-[[2-[[2-[[2-[[2-[[4-[2-(ethenylamino)phenyl]-2-[[2-(1H-imidazol-5-ylmethyl)-4-oxo-4-(5-oxopyrrolidin-2-yl)butanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]-4-methylpentanoyl]amino]-2-oxohexyl]pyrrolidine-2-carboxamide;azane;4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-1-[6-(diaminomethylideneamino)-3-[[2-[[2-[[2-[[2-[[4-[2-(ethenylamino)phenyl]-2-[[2-(1H-imidazol-5-ylmethyl)-4-oxo-4-(5-oxopyrrolidin-2-yl)butanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]-4-methylpentanoyl]amino]-2-oxohexyl]pyrrolidine-2-carboxamide;azane;4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid?
The canonical SMILES for N-(2-amino-2-oxoethyl)-1-[6-(diaminomethylideneamino)-3-[[2-[[2-[[2-[[2-[[4-[2-(ethenylamino)phenyl]-2-[[2-(1H-imidazol-5-ylmethyl)-4-oxo-4-(5-oxopyrrolidin-2-yl)butanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]-4-methylpentanoyl]amino]-2-oxohexyl]pyrrolidine-2-carboxamide;azane;4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid is C=CNc1ccccc1CCC(NC(=O)C(CC(=O)C1CCC(=O)N1)Cc1cnc[nH]1)C(=O)NC(CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC1=CCc2ccccc21)C(=O)NC(CC(C)C)C(=O)NC(CCCN=C(N)N)C(=O)CN1CCCC1C(=O)NCC(N)=O.N.O=C(O)c1cc2ccccc2c(Cc2c(O)c(C(=O)O)cc3ccccc23)c1O.
What is the InChIKey of N-(2-amino-2-oxoethyl)-1-[6-(diaminomethylideneamino)-3-[[2-[[2-[[2-[[2-[[4-[2-(ethenylamino)phenyl]-2-[[2-(1H-imidazol-5-ylmethyl)-4-oxo-4-(5-oxopyrrolidin-2-yl)butanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]-4-methylpentanoyl]amino]-2-oxohexyl]pyrrolidine-2-carboxamide;azane;4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid?
The InChIKey is JYIAYTFCJCINSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H90N16O13.C23H16O6.H3N/c1-4-73-48-14-8-6-12-42(48)21-24-51(79-61(91)44(31-45-34-72-38-76-45)33-57(87)50-25-26-60(90)77-50)62(92)83-55(37-85)66(96)81-53(30-40-17-22-46(86)23-18-40)64(94)82-54(32-43-20-19-41-11-5-7-13-47(41)43)65(95)80-52(29-39(2)3)63(93)78-49(15-9-27-74-68(70)71)58(88)36-84-28-10-16-56(84)67(97)75-35-59(69)89;24-20-16(14-7-3-1-5-12(14)9-18(20)22(26)27)11-17-15-8-4-2-6-13(15)10-19(21(17)25)23(28)29;/h4-8,11-14,17-18,20,22-23,34,38-39,44,49-56,73,85-86H,1,9-10,15-16,19,21,24-33,35-37H2,2-3H3,(H2,69,89)(H,72,76)(H,75,97)(H,77,90)(H,78,93)(H,79,91)(H,80,95)(H,81,96)(H,82,94)(H,83,92)(H4,70,71,74);1-10,24-25H,11H2,(H,26,27)(H,28,29);1H3.
What are the key properties of N-(2-amino-2-oxoethyl)-1-[6-(diaminomethylideneamino)-3-[[2-[[2-[[2-[[2-[[4-[2-(ethenylamino)phenyl]-2-[[2-(1H-imidazol-5-ylmethyl)-4-oxo-4-(5-oxopyrrolidin-2-yl)butanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]-4-methylpentanoyl]amino]-2-oxohexyl]pyrrolidine-2-carboxamide;azane;4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid?
N-(2-amino-2-oxoethyl)-1-[6-(diaminomethylideneamino)-3-[[2-[[2-[[2-[[2-[[4-[2-(ethenylamino)phenyl]-2-[[2-(1H-imidazol-5-ylmethyl)-4-oxo-4-(5-oxopyrrolidin-2-yl)butanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]-4-methylpentanoyl]amino]-2-oxohexyl]pyrrolidine-2-carboxamide;azane;4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid has a molecular weight of 1744.97 g/mol, XLogP of 4.16, 43 rotatable bonds, 20 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-1-[6-(diaminomethylideneamino)-3-[[2-[[2-[[2-[[2-[[4-[2-(ethenylamino)phenyl]-2-[[2-(1H-imidazol-5-ylmethyl)-4-oxo-4-(5-oxopyrrolidin-2-yl)butanoyl]amino]butanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(3H-inden-1-yl)propanoyl]amino]-4-methylpentanoyl]amino]-2-oxohexyl]pyrrolidine-2-carboxamide;azane;4-[(3-carboxy-2-hydroxynaphthalen-1-yl)methyl]-3-hydroxynaphthalene-2-carboxylic acid is sourced from PubChem (CID 25078139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).