(2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-[[3-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-2-oxobutyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-3-oxopropyl]-7-[[(4S)-4-carboxyhexanoyl]amino]-4-oxooctanedioic acid

C49H76N6O15 — CID 157495267

IUPAC(2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-[[3-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-2-oxobutyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-3-oxopropyl]-7-[[(4S)-4-carboxyhexanoyl]amino]-4-oxooctanedioic acid
SMILESCCCC[C@H](NCC(=O)C(C)(C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)CN[C@@H](CCCCNC(=O)CC[C@H](CC(=O)CC[C@H](NC(=O)CC[C@H](CC)C(=O)O)C(=O)O)C(=O)O)C(=O)CC
InChIInChI=1S/C49H76N6O15/c1-7-10-13-37(52-29-42(61)49(5,6)55-45(64)39(53-30(4)56)26-31-15-19-34(57)20-16-31)41(60)28-51-36(40(59)9-3)14-11-12-25-50-43(62)23-18-33(47(67)68)27-35(58)21-22-38(48(69)70)54-44(63)24-17-32(8-2)46(65)66/h15-16,19-20,32-33,36-39,51-52,57H,7-14,17-18,21-29H2,1-6H3,(H,50,62)(H,53,56)(H,54,63)(H,55,64)(H,65,66)(H,67,68)(H,69,70)/t32-,33+,36-,37-,38-,39+/m0/s1
InChIKeyXJEGGIGSZZVLJI-LQPKMKPESA-N
MW989.17 g/mol
LogP2.53
Rot. Bonds39

About (2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-[[3-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-2-oxobutyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-3-oxopropyl]-7-[[(4S)-4-carboxyhexanoyl]amino]-4-oxooctanedioic acid

(2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-[[3-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-2-oxobutyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-3-oxopropyl]-7-[[(4S)-4-carboxyhexanoyl]amino]-4-oxooctanedioic acid (PubChem CID 157495267) has the molecular formula C49H76N6O15 and a molecular weight of 989.17 g/mol. Its IUPAC name is (2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-[[3-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-2-oxobutyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-3-oxopropyl]-7-[[(4S)-4-carboxyhexanoyl]amino]-4-oxooctanedioic acid.

Molecular Properties

Compound Name(2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-[[3-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-2-oxobutyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-3-oxopropyl]-7-[[(4S)-4-carboxyhexanoyl]amino]-4-oxooctanedioic acid
PubChem CID157495267
Molecular FormulaC49H76N6O15
Molecular Weight989.17 g/mol
Exact Mass988.54
IUPAC Name(2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-[[3-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-2-oxobutyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-3-oxopropyl]-7-[[(4S)-4-carboxyhexanoyl]amino]-4-oxooctanedioic acid
SMILESCCCC[C@H](NCC(=O)C(C)(C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)CN[C@@H](CCCCNC(=O)CC[C@H](CC(=O)CC[C@H](NC(=O)CC[C@H](CC)C(=O)O)C(=O)O)C(=O)O)C(=O)CC
InChIInChI=1S/C49H76N6O15/c1-7-10-13-37(52-29-42(61)49(5,6)55-45(64)39(53-30(4)56)26-31-15-19-34(57)20-16-31)41(60)28-51-36(40(59)9-3)14-11-12-25-50-43(62)23-18-33(47(67)68)27-35(58)21-22-38(48(69)70)54-44(63)24-17-32(8-2)46(65)66/h15-16,19-20,32-33,36-39,51-52,57H,7-14,17-18,21-29H2,1-6H3,(H,50,62)(H,53,56)(H,54,63)(H,55,64)(H,65,66)(H,67,68)(H,69,70)/t32-,33+,36-,37-,38-,39+/m0/s1
InChIKeyXJEGGIGSZZVLJI-LQPKMKPESA-N
XLogP2.53
TPSA340.87 Ų
H-Bond Donors10
H-Bond Acceptors14
Rotatable Bonds39
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.17
LogP ≤ 52.53
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-[[3-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-2-oxobutyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-3-oxopropyl]-7-[[(4S)-4-carboxyhexanoyl]amino]-4-oxooctanedioic acid 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

(2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-[[(3R)-3-acetamido-4-(4-hydroxyphenyl)butyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-3-oxopropyl]-4-oxo-7-(propanoylamino)octanedioic acid
CID 158115802
(2R)-2-[3-[2-[2-[5-[2-[2-[[(5S)-5-[[(3S)-3-[[(3R)-3-acetamido-4-(4-hydroxyphenyl)-2-oxobutyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-2-oxoethoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid
CID 147658290
(2R,7S)-7-[[(4S)-4-[[(4S)-4-acetamido-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-2-[3-[[(5S)-5-amino-6-[[(5S)-5-ethyl-6-oxooctyl]amino]-6-oxohexyl]amino]-3-oxopropyl]-4-oxooctanedioic acid
CID 159829313
(2R)-2-[3-[[(5S)-7-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-[(4-methyl-2-oxopentyl)amino]-6-oxoheptyl]amino]-3-oxopropyl]-4-oxo-19-sulfononadecanoic acid
CID 162144992
5-[[1-carboxy-4-[(5-ethyl-6-oxoheptyl)amino]-4-oxobutyl]amino]-5-oxo-2-(2-oxopropyl)pentanoic acid
CID 158553566
(2R,7S)-7-[[(4R,9S)-9-acetamido-4,9-dicarboxy-6-oxononanoyl]amino]-2-[3-[[2-[[(5R)-10-(1H-imidazol-5-yl)-8-oxo-5-propanoyldecyl]amino]-2-oxoethyl]amino]-3-oxopropyl]-4-oxooctanedioic acid
CID 160680379
(2S)-2-acetamido-N-butyl-3-(4-hydroxyphenyl)propanamide
CID 102031408
(2R,7S)-7-[[(4S)-4-carboxy-4-[[(4S)-4-carboxy-4-[[(4R,9S)-4,9-dicarboxy-9-[[(4R)-4-carboxy-6-oxoheptanoyl]amino]-6-oxononanoyl]amino]butanoyl]amino]butanoyl]amino]-2-[3-[[(1S,6R)-1,6-dicarboxy-9-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-4,9-dioxononyl]amino]-3-oxopropyl]-4-oxooctanedioic acid;molecular hydrogen
CID 159044178
2-acetamido-5-[[1-carboxy-4-[[1-carboxy-4-[[1-carboxy-4-oxo-4-[[6-oxo-5-(propylamino)heptyl]amino]butyl]amino]-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 123418902
2-acetamido-5-[[4-[[4-[[4-(butylamino)-4-oxobutyl]amino]-1-carboxy-4-oxobutyl]amino]-4-oxobutyl]amino]-5-oxopentanoic acid
CID 123522191
(2R,7S)-2-[3-[[(1S)-1-carboxy-4-[[(5S)-5-methyl-6-oxoheptyl]amino]-4-oxobutyl]amino]-3-oxopropyl]-7-(15-carboxypentadecanoylamino)-4-oxooctanedioic acid;molecular hydrogen
CID 159728248
N-[(2S)-3-(4-hydroxyphenyl)-1-oxo-1-(pentylamino)propan-2-yl]butanamide
CID 59878928

Frequently Asked Questions

What is the IUPAC name of (2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-[[3-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-2-oxobutyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-3-oxopropyl]-7-[[(4S)-4-carboxyhexanoyl]amino]-4-oxooctanedioic acid?
The IUPAC name of (2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-[[3-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-2-oxobutyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-3-oxopropyl]-7-[[(4S)-4-carboxyhexanoyl]amino]-4-oxooctanedioic acid (CID 157495267) is (2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-[[3-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-2-oxobutyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-3-oxopropyl]-7-[[(4S)-4-carboxyhexanoyl]amino]-4-oxooctanedioic acid.
What is the SMILES notation for (2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-[[3-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-2-oxobutyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-3-oxopropyl]-7-[[(4S)-4-carboxyhexanoyl]amino]-4-oxooctanedioic acid?
The canonical SMILES for (2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-[[3-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-2-oxobutyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-3-oxopropyl]-7-[[(4S)-4-carboxyhexanoyl]amino]-4-oxooctanedioic acid is CCCC[C@H](NCC(=O)C(C)(C)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)CN[C@@H](CCCCNC(=O)CC[C@H](CC(=O)CC[C@H](NC(=O)CC[C@H](CC)C(=O)O)C(=O)O)C(=O)O)C(=O)CC.
What is the InChIKey of (2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-[[3-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-2-oxobutyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-3-oxopropyl]-7-[[(4S)-4-carboxyhexanoyl]amino]-4-oxooctanedioic acid?
The InChIKey is XJEGGIGSZZVLJI-LQPKMKPESA-N. The full InChI is InChI=1S/C49H76N6O15/c1-7-10-13-37(52-29-42(61)49(5,6)55-45(64)39(53-30(4)56)26-31-15-19-34(57)20-16-31)41(60)28-51-36(40(59)9-3)14-11-12-25-50-43(62)23-18-33(47(67)68)27-35(58)21-22-38(48(69)70)54-44(63)24-17-32(8-2)46(65)66/h15-16,19-20,32-33,36-39,51-52,57H,7-14,17-18,21-29H2,1-6H3,(H,50,62)(H,53,56)(H,54,63)(H,55,64)(H,65,66)(H,67,68)(H,69,70)/t32-,33+,36-,37-,38-,39+/m0/s1.
What are the key properties of (2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-[[3-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-2-oxobutyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-3-oxopropyl]-7-[[(4S)-4-carboxyhexanoyl]amino]-4-oxooctanedioic acid?
(2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-[[3-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-2-oxobutyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-3-oxopropyl]-7-[[(4S)-4-carboxyhexanoyl]amino]-4-oxooctanedioic acid has a molecular weight of 989.17 g/mol, XLogP of 2.53, 39 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7S)-2-[3-[[(5S)-5-[[(3S)-3-[[3-[[(2R)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-2-oxobutyl]amino]-2-oxoheptyl]amino]-6-oxooctyl]amino]-3-oxopropyl]-7-[[(4S)-4-carboxyhexanoyl]amino]-4-oxooctanedioic acid is sourced from PubChem (CID 157495267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).