(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[[(2S)-2-[(2R)-2-[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-1-[3-(4-sulfooxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]-3-propylpyrrolidin-1-yl]propanoyl]amino]-4-oxobutanoic acid

C51H64N8O13S — CID 71717880

IUPAC(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[[(2S)-2-[(2R)-2-[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-1-[3-(4-sulfooxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]-3-propylpyrrolidin-1-yl]propanoyl]amino]-4-oxobutanoic acid
SMILESCCCC1CCN([C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc2ccccc2)C(N)=O)[C@H]1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CCc1ccc(OS(=O)(=O)O)cc1
InChIInChI=1S/C51H64N8O13S/c1-4-11-34-23-25-58(31(2)49(66)56-40(28-45(62)63)51(68)57(3)42(48(52)65)26-33-12-6-5-7-13-33)46(34)47(64)39(27-35-29-53-38-15-9-8-14-37(35)38)55-43(60)30-54-50(67)41-16-10-24-59(41)44(61)22-19-32-17-20-36(21-18-32)72-73(69,70)71/h5-9,12-15,17-18,20-21,29,31,34,39-42,46,53H,4,10-11,16,19,22-28,30H2,1-3H3,(H2,52,65)(H,54,67)(H,55,60)(H,56,66)(H,62,63)(H,69,70,71)/t31-,34?,39-,40-,41-,42-,46+/m0/s1
InChIKeyUIOFZBXVGACHJB-JXBJRDHYSA-N
MW1029.18 g/mol
LogP2.08
Rot. Bonds25

About (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[[(2S)-2-[(2R)-2-[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-1-[3-(4-sulfooxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]-3-propylpyrrolidin-1-yl]propanoyl]amino]-4-oxobutanoic acid

(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[[(2S)-2-[(2R)-2-[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-1-[3-(4-sulfooxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]-3-propylpyrrolidin-1-yl]propanoyl]amino]-4-oxobutanoic acid (PubChem CID 71717880) has the molecular formula C51H64N8O13S and a molecular weight of 1029.18 g/mol. Its IUPAC name is (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[[(2S)-2-[(2R)-2-[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-1-[3-(4-sulfooxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]-3-propylpyrrolidin-1-yl]propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[[(2S)-2-[(2R)-2-[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-1-[3-(4-sulfooxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]-3-propylpyrrolidin-1-yl]propanoyl]amino]-4-oxobutanoic acid
PubChem CID71717880
Molecular FormulaC51H64N8O13S
Molecular Weight1029.18 g/mol
Exact Mass1028.43
IUPAC Name(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[[(2S)-2-[(2R)-2-[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-1-[3-(4-sulfooxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]-3-propylpyrrolidin-1-yl]propanoyl]amino]-4-oxobutanoic acid
SMILESCCCC1CCN([C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc2ccccc2)C(N)=O)[C@H]1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CCc1ccc(OS(=O)(=O)O)cc1
InChIInChI=1S/C51H64N8O13S/c1-4-11-34-23-25-58(31(2)49(66)56-40(28-45(62)63)51(68)57(3)42(48(52)65)26-33-12-6-5-7-13-33)46(34)47(64)39(27-35-29-53-38-15-9-8-14-37(35)38)55-43(60)30-54-50(67)41-16-10-24-59(41)44(61)22-19-32-17-20-36(21-18-32)72-73(69,70)71/h5-9,12-15,17-18,20-21,29,31,34,39-42,46,53H,4,10-11,16,19,22-28,30H2,1-3H3,(H2,52,65)(H,54,67)(H,55,60)(H,56,66)(H,62,63)(H,69,70,71)/t31-,34?,39-,40-,41-,42-,46+/m0/s1
InChIKeyUIOFZBXVGACHJB-JXBJRDHYSA-N
XLogP2.08
TPSA308.01 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds25
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.18
LogP ≤ 52.08
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[[(2S)-2-[(2R)-2-[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-1-[3-(4-sulfooxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]-3-propylpyrrolidin-1-yl]propanoyl]amino]-4-oxobutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[[(2S)-2-[(2R)-2-[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-1-[3-(4-sulfooxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]-3-propylpyrrolidin-1-yl]propanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[[(2S)-2-[(2R)-2-[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-1-[3-(4-sulfooxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]-3-propylpyrrolidin-1-yl]propanoyl]amino]-4-oxobutanoic acid (CID 71717880) is (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[[(2S)-2-[(2R)-2-[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-1-[3-(4-sulfooxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]-3-propylpyrrolidin-1-yl]propanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[[(2S)-2-[(2R)-2-[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-1-[3-(4-sulfooxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]-3-propylpyrrolidin-1-yl]propanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[[(2S)-2-[(2R)-2-[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-1-[3-(4-sulfooxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]-3-propylpyrrolidin-1-yl]propanoyl]amino]-4-oxobutanoic acid is CCCC1CCN([C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N(C)[C@@H](Cc2ccccc2)C(N)=O)[C@H]1C(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)CCc1ccc(OS(=O)(=O)O)cc1.
What is the InChIKey of (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[[(2S)-2-[(2R)-2-[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-1-[3-(4-sulfooxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]-3-propylpyrrolidin-1-yl]propanoyl]amino]-4-oxobutanoic acid?
The InChIKey is UIOFZBXVGACHJB-JXBJRDHYSA-N. The full InChI is InChI=1S/C51H64N8O13S/c1-4-11-34-23-25-58(31(2)49(66)56-40(28-45(62)63)51(68)57(3)42(48(52)65)26-33-12-6-5-7-13-33)46(34)47(64)39(27-35-29-53-38-15-9-8-14-37(35)38)55-43(60)30-54-50(67)41-16-10-24-59(41)44(61)22-19-32-17-20-36(21-18-32)72-73(69,70)71/h5-9,12-15,17-18,20-21,29,31,34,39-42,46,53H,4,10-11,16,19,22-28,30H2,1-3H3,(H2,52,65)(H,54,67)(H,55,60)(H,56,66)(H,62,63)(H,69,70,71)/t31-,34?,39-,40-,41-,42-,46+/m0/s1.
What are the key properties of (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[[(2S)-2-[(2R)-2-[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-1-[3-(4-sulfooxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]-3-propylpyrrolidin-1-yl]propanoyl]amino]-4-oxobutanoic acid?
(3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[[(2S)-2-[(2R)-2-[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-1-[3-(4-sulfooxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]-3-propylpyrrolidin-1-yl]propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 1029.18 g/mol, XLogP of 2.08, 25 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-[[(2S)-2-[(2R)-2-[(2S)-3-(1H-indol-3-yl)-2-[[2-[[(2S)-1-[3-(4-sulfooxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]propanoyl]-3-propylpyrrolidin-1-yl]propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 71717880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).