3-[(3S,9S,12S,15S,18S,26S,29S)-12-(2-amino-2-oxoethyl)-24-[(3R)-3-bromo-2-oxobutyl]-20-carbamoyl-9-(carboxymethyl)-3,18-bis[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-2,5,8,13,16,19,22,25,28-nonaoxo-21-thia-1,4,7,10,11,14,17,23,27-nonazabicyclo[27.3.0]dotriacontan-26-yl]propanoic acid

C49H72BrN17O17S — CID 90141871

About 3-[(3S,9S,12S,15S,18S,26S,29S)-12-(2-amino-2-oxoethyl)-24-[(3R)-3-bromo-2-oxobutyl]-20-carbamoyl-9-(carboxymethyl)-3,18-bis[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-2,5,8,13,16,19,22,25,28-nonaoxo-21-thia-1,4,7,10,11,14,17,23,27-nonazabicyclo[27.3.0]dotriacontan-26-yl]propanoic acid

3-[(3S,9S,12S,15S,18S,26S,29S)-12-(2-amino-2-oxoethyl)-24-[(3R)-3-bromo-2-oxobutyl]-20-carbamoyl-9-(carboxymethyl)-3,18-bis[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-2,5,8,13,16,19,22,25,28-nonaoxo-21-thia-1,4,7,10,11,14,17,23,27-nonazabicyclo[27.3.0]dotriacontan-26-yl]propanoic acid (PubChem CID 90141871) has the molecular formula C49H72BrN17O17S and a molecular weight of 1283.19 g/mol. Its IUPAC name is 3-[(3S,9S,12S,15S,18S,26S,29S)-12-(2-amino-2-oxoethyl)-24-[(3R)-3-bromo-2-oxobutyl]-20-carbamoyl-9-(carboxymethyl)-3,18-bis[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-2,5,8,13,16,19,22,25,28-nonaoxo-21-thia-1,4,7,10,11,14,17,23,27-nonazabicyclo[27.3.0]dotriacontan-26-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(3S,9S,12S,15S,18S,26S,29S)-12-(2-amino-2-oxoethyl)-24-[(3R)-3-bromo-2-oxobutyl]-20-carbamoyl-9-(carboxymethyl)-3,18-bis[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-2,5,8,13,16,19,22,25,28-nonaoxo-21-thia-1,4,7,10,11,14,17,23,27-nonazabicyclo[27.3.0]dotriacontan-26-yl]propanoic acid
• PubChem CID: 90141871
• Molecular Formula: C49H72BrN17O17S
• Molecular Weight: 1283.19 g/mol
• Exact Mass: 1281.42
• IUPAC Name: 3-[(3S,9S,12S,15S,18S,26S,29S)-12-(2-amino-2-oxoethyl)-24-[(3R)-3-bromo-2-oxobutyl]-20-carbamoyl-9-(carboxymethyl)-3,18-bis[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-2,5,8,13,16,19,22,25,28-nonaoxo-21-thia-1,4,7,10,11,14,17,23,27-nonazabicyclo[27.3.0]dotriacontan-26-yl]propanoic acid
• SMILES: C[C@@H](Br)C(=O)CC1NC(=O)SC(C(N)=O)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NN[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C1=O
• InChI: InChI=1S/C49H72BrN17O17S/c1-22(50)33(69)18-28-38(76)26(12-13-36(72)73)62-45(82)32-7-4-16-67(32)46(83)27(6-3-15-58-48(55)56)60-35(71)21-59-42(79)31(20-37(74)75)66-65-30(19-34(51)70)44(81)63-29(17-23-8-10-24(68)11-9-23)43(80)61-25(5-2-14-57-47(53)54)39(77)40(41(52)78)85-49(84)64-28/h8-11,22,25-32,40,65-66,68H,2-7,12-21H2,1H3,(H2,51,70)(H2,52,78)(H,59,79)(H,60,71)(H,61,80)(H,62,82)(H,63,81)(H,64,84)(H,72,73)(H,74,75)(H4,53,54,57)(H4,55,56,58)/t22-,25+,26+,27+,28?,29+,30+,31+,32+,40?/m1/s1
• InChIKey: JSGFFUKTDXAQDC-CXDZPQAASA-N
• XLogP: -6.31
• TPSA: 579.99 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 20
• Rotatable Bonds: 21
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1283.19
LogP ≤ 5	-6.31
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,9S,12S,15S,18S,26S,29S)-12-(2-amino-2-oxoethyl)-24-[(3R)-3-bromo-2-oxobutyl]-20-carbamoyl-9-(carboxymethyl)-3,18-bis[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-2,5,8,13,16,19,22,25,28-nonaoxo-21-thia-1,4,7,10,11,14,17,23,27-nonazabicyclo[27.3.0]dotriacontan-26-yl]propanoic acid?

The IUPAC name of 3-[(3S,9S,12S,15S,18S,26S,29S)-12-(2-amino-2-oxoethyl)-24-[(3R)-3-bromo-2-oxobutyl]-20-carbamoyl-9-(carboxymethyl)-3,18-bis[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-2,5,8,13,16,19,22,25,28-nonaoxo-21-thia-1,4,7,10,11,14,17,23,27-nonazabicyclo[27.3.0]dotriacontan-26-yl]propanoic acid (CID 90141871) is 3-[(3S,9S,12S,15S,18S,26S,29S)-12-(2-amino-2-oxoethyl)-24-[(3R)-3-bromo-2-oxobutyl]-20-carbamoyl-9-(carboxymethyl)-3,18-bis[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-2,5,8,13,16,19,22,25,28-nonaoxo-21-thia-1,4,7,10,11,14,17,23,27-nonazabicyclo[27.3.0]dotriacontan-26-yl]propanoic acid.

What is the SMILES notation for 3-[(3S,9S,12S,15S,18S,26S,29S)-12-(2-amino-2-oxoethyl)-24-[(3R)-3-bromo-2-oxobutyl]-20-carbamoyl-9-(carboxymethyl)-3,18-bis[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-2,5,8,13,16,19,22,25,28-nonaoxo-21-thia-1,4,7,10,11,14,17,23,27-nonazabicyclo[27.3.0]dotriacontan-26-yl]propanoic acid?

The canonical SMILES for 3-[(3S,9S,12S,15S,18S,26S,29S)-12-(2-amino-2-oxoethyl)-24-[(3R)-3-bromo-2-oxobutyl]-20-carbamoyl-9-(carboxymethyl)-3,18-bis[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-2,5,8,13,16,19,22,25,28-nonaoxo-21-thia-1,4,7,10,11,14,17,23,27-nonazabicyclo[27.3.0]dotriacontan-26-yl]propanoic acid is C[C@@H](Br)C(=O)CC1NC(=O)SC(C(N)=O)C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CC(N)=O)NN[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)O)C1=O.

What is the InChIKey of 3-[(3S,9S,12S,15S,18S,26S,29S)-12-(2-amino-2-oxoethyl)-24-[(3R)-3-bromo-2-oxobutyl]-20-carbamoyl-9-(carboxymethyl)-3,18-bis[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-2,5,8,13,16,19,22,25,28-nonaoxo-21-thia-1,4,7,10,11,14,17,23,27-nonazabicyclo[27.3.0]dotriacontan-26-yl]propanoic acid?

The InChIKey is JSGFFUKTDXAQDC-CXDZPQAASA-N. The full InChI is InChI=1S/C49H72BrN17O17S/c1-22(50)33(69)18-28-38(76)26(12-13-36(72)73)62-45(82)32-7-4-16-67(32)46(83)27(6-3-15-58-48(55)56)60-35(71)21-59-42(79)31(20-37(74)75)66-65-30(19-34(51)70)44(81)63-29(17-23-8-10-24(68)11-9-23)43(80)61-25(5-2-14-57-47(53)54)39(77)40(41(52)78)85-49(84)64-28/h8-11,22,25-32,40,65-66,68H,2-7,12-21H2,1H3,(H2,51,70)(H2,52,78)(H,59,79)(H,60,71)(H,61,80)(H,62,82)(H,63,81)(H,64,84)(H,72,73)(H,74,75)(H4,53,54,57)(H4,55,56,58)/t22-,25+,26+,27+,28?,29+,30+,31+,32+,40?/m1/s1.

What are the key properties of 3-[(3S,9S,12S,15S,18S,26S,29S)-12-(2-amino-2-oxoethyl)-24-[(3R)-3-bromo-2-oxobutyl]-20-carbamoyl-9-(carboxymethyl)-3,18-bis[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-2,5,8,13,16,19,22,25,28-nonaoxo-21-thia-1,4,7,10,11,14,17,23,27-nonazabicyclo[27.3.0]dotriacontan-26-yl]propanoic acid?

3-[(3S,9S,12S,15S,18S,26S,29S)-12-(2-amino-2-oxoethyl)-24-[(3R)-3-bromo-2-oxobutyl]-20-carbamoyl-9-(carboxymethyl)-3,18-bis[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-2,5,8,13,16,19,22,25,28-nonaoxo-21-thia-1,4,7,10,11,14,17,23,27-nonazabicyclo[27.3.0]dotriacontan-26-yl]propanoic acid has a molecular weight of 1283.19 g/mol, XLogP of -6.31, 21 rotatable bonds, 17 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3S,9S,12S,15S,18S,26S,29S)-12-(2-amino-2-oxoethyl)-24-[(3R)-3-bromo-2-oxobutyl]-20-carbamoyl-9-(carboxymethyl)-3,18-bis[3-(diaminomethylideneamino)propyl]-15-[(4-hydroxyphenyl)methyl]-2,5,8,13,16,19,22,25,28-nonaoxo-21-thia-1,4,7,10,11,14,17,23,27-nonazabicyclo[27.3.0]dotriacontan-26-yl]propanoic acid is sourced from PubChem (CID 90141871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).