2-amino-3-[1-[6-[bis[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]propanoic acid

C73H101N15O13S2 — CID 58208792

IUPAC2-amino-3-[1-[6-[bis[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]propanoic acid
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C(=O)NCCCN(CCCNC(=O)c2nc(-c3ccccc3)c(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)s2)C(=O)CCCCCN2C(=O)CC(CC(N)C(=O)O)C2=O)nc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C73H101N15O13S2/c1-44(75-3)60(91)79-58(48-28-14-7-15-29-48)71(98)86-40-20-32-52(86)62(93)83-66-56(46-24-10-5-11-25-46)81-68(102-66)64(95)77-35-22-37-85(54(89)34-18-9-19-39-88-55(90)43-50(70(88)97)42-51(74)73(100)101)38-23-36-78-65(96)69-82-57(47-26-12-6-13-27-47)67(103-69)84-63(94)53-33-21-41-87(53)72(99)59(49-30-16-8-17-31-49)80-61(92)45(2)76-4/h5-6,10-13,24-27,44-45,48-53,58-59,75-76H,7-9,14-23,28-43,74H2,1-4H3,(H,77,95)(H,78,96)(H,79,91)(H,80,92)(H,83,93)(H,84,94)(H,100,101)/t44-,45-,50?,51?,52-,53-,58-,59-/m0/s1
InChIKeyGDLFRMDLCMWYTC-DHHZHPEESA-N
MW1460.84 g/mol
LogP5.64
Rot. Bonds35

About 2-amino-3-[1-[6-[bis[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]propanoic acid

2-amino-3-[1-[6-[bis[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]propanoic acid (PubChem CID 58208792) has the molecular formula C73H101N15O13S2 and a molecular weight of 1460.84 g/mol. Its IUPAC name is 2-amino-3-[1-[6-[bis[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[1-[6-[bis[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]propanoic acid
PubChem CID58208792
Molecular FormulaC73H101N15O13S2
Molecular Weight1460.84 g/mol
Exact Mass1459.71
IUPAC Name2-amino-3-[1-[6-[bis[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]propanoic acid
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C(=O)NCCCN(CCCNC(=O)c2nc(-c3ccccc3)c(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)s2)C(=O)CCCCCN2C(=O)CC(CC(N)C(=O)O)C2=O)nc1-c1ccccc1)C1CCCCC1
InChIInChI=1S/C73H101N15O13S2/c1-44(75-3)60(91)79-58(48-28-14-7-15-29-48)71(98)86-40-20-32-52(86)62(93)83-66-56(46-24-10-5-11-25-46)81-68(102-66)64(95)77-35-22-37-85(54(89)34-18-9-19-39-88-55(90)43-50(70(88)97)42-51(74)73(100)101)38-23-36-78-65(96)69-82-57(47-26-12-6-13-27-47)67(103-69)84-63(94)53-33-21-41-87(53)72(99)59(49-30-16-8-17-31-49)80-61(92)45(2)76-4/h5-6,10-13,24-27,44-45,48-53,58-59,75-76H,7-9,14-23,28-43,74H2,1-4H3,(H,77,95)(H,78,96)(H,79,91)(H,80,92)(H,83,93)(H,84,94)(H,100,101)/t44-,45-,50?,51?,52-,53-,58-,59-/m0/s1
InChIKeyGDLFRMDLCMWYTC-DHHZHPEESA-N
XLogP5.64
TPSA386.07 Ų
H-Bond Donors10
H-Bond Acceptors19
Rotatable Bonds35
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001460.84
LogP ≤ 55.64
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 2-amino-3-[1-[6-[bis[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[1-[6-[bis[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]propanoic acid?
The IUPAC name of 2-amino-3-[1-[6-[bis[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]propanoic acid (CID 58208792) is 2-amino-3-[1-[6-[bis[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]propanoic acid.
What is the SMILES notation for 2-amino-3-[1-[6-[bis[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]propanoic acid?
The canonical SMILES for 2-amino-3-[1-[6-[bis[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]propanoic acid is CN[C@@H](C)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)Nc1sc(C(=O)NCCCN(CCCNC(=O)c2nc(-c3ccccc3)c(NC(=O)[C@@H]3CCCN3C(=O)[C@@H](NC(=O)[C@H](C)NC)C3CCCCC3)s2)C(=O)CCCCCN2C(=O)CC(CC(N)C(=O)O)C2=O)nc1-c1ccccc1)C1CCCCC1.
What is the InChIKey of 2-amino-3-[1-[6-[bis[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]propanoic acid?
The InChIKey is GDLFRMDLCMWYTC-DHHZHPEESA-N. The full InChI is InChI=1S/C73H101N15O13S2/c1-44(75-3)60(91)79-58(48-28-14-7-15-29-48)71(98)86-40-20-32-52(86)62(93)83-66-56(46-24-10-5-11-25-46)81-68(102-66)64(95)77-35-22-37-85(54(89)34-18-9-19-39-88-55(90)43-50(70(88)97)42-51(74)73(100)101)38-23-36-78-65(96)69-82-57(47-26-12-6-13-27-47)67(103-69)84-63(94)53-33-21-41-87(53)72(99)59(49-30-16-8-17-31-49)80-61(92)45(2)76-4/h5-6,10-13,24-27,44-45,48-53,58-59,75-76H,7-9,14-23,28-43,74H2,1-4H3,(H,77,95)(H,78,96)(H,79,91)(H,80,92)(H,83,93)(H,84,94)(H,100,101)/t44-,45-,50?,51?,52-,53-,58-,59-/m0/s1.
What are the key properties of 2-amino-3-[1-[6-[bis[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]propanoic acid?
2-amino-3-[1-[6-[bis[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]propanoic acid has a molecular weight of 1460.84 g/mol, XLogP of 5.64, 35 rotatable bonds, 10 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[1-[6-[bis[3-[[5-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-phenyl-1,3-thiazole-2-carbonyl]amino]propyl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]propanoic acid is sourced from PubChem (CID 58208792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).