(4S)-5-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]amino]-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid

C84H103N27O18 — CID 70689731

IUPAC(4S)-5-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]amino]-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
SMILESCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCNC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
InChIInChI=1S/C84H103N27O18/c1-44(112)90-27-9-8-17-59(83(129)111-29-11-18-65(111)82(128)95-40-66(85)113)102-78(124)61(31-47-36-93-55-15-6-4-13-53(47)55)104-81(127)64(34-69(117)118)107-80(126)63(33-49-38-89-43-97-49)105-75(121)56(101-77(123)60(30-46-35-92-54-14-5-3-12-52(46)54)103-79(125)62(32-48-37-88-42-96-48)106-76(122)58-23-25-67(114)99-58)16-7-10-28-91-74(120)57(24-26-68(115)116)100-73(119)45-19-21-51(22-20-45)110(2)41-50-39-94-72-70(98-50)71(86)108-84(87)109-72/h3-6,12-15,19-22,35-39,42-43,56-65,92-93H,7-11,16-18,23-34,40-41H2,1-2H3,(H2,85,113)(H,88,96)(H,89,97)(H,90,112)(H,91,120)(H,95,128)(H,99,114)(H,100,119)(H,101,123)(H,102,124)(H,103,125)(H,104,127)(H,105,121)(H,106,122)(H,107,126)(H,115,116)(H,117,118)(H4,86,87,94,108,109)/t56-,57-,58-,59-,60-,61-,62-,63-,64-,65-/m0/s1
InChIKeyYDQYZINXBJZJMP-RDPZKNQHSA-N
MW1778.92 g/mol
LogP-2.10
Rot. Bonds47

About (4S)-5-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]amino]-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid

(4S)-5-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]amino]-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid (PubChem CID 70689731) has the molecular formula C84H103N27O18 and a molecular weight of 1778.92 g/mol. Its IUPAC name is (4S)-5-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]amino]-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]amino]-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
PubChem CID70689731
Molecular FormulaC84H103N27O18
Molecular Weight1778.92 g/mol
Exact Mass1777.80
IUPAC Name(4S)-5-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]amino]-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
SMILESCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCNC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O
InChIInChI=1S/C84H103N27O18/c1-44(112)90-27-9-8-17-59(83(129)111-29-11-18-65(111)82(128)95-40-66(85)113)102-78(124)61(31-47-36-93-55-15-6-4-13-53(47)55)104-81(127)64(34-69(117)118)107-80(126)63(33-49-38-89-43-97-49)105-75(121)56(101-77(123)60(30-46-35-92-54-14-5-3-12-52(46)54)103-79(125)62(32-48-37-88-42-96-48)106-76(122)58-23-25-67(114)99-58)16-7-10-28-91-74(120)57(24-26-68(115)116)100-73(119)45-19-21-51(22-20-45)110(2)41-50-39-94-72-70(98-50)71(86)108-84(87)109-72/h3-6,12-15,19-22,35-39,42-43,56-65,92-93H,7-11,16-18,23-34,40-41H2,1-2H3,(H2,85,113)(H,88,96)(H,89,97)(H,90,112)(H,91,120)(H,95,128)(H,99,114)(H,100,119)(H,101,123)(H,102,124)(H,103,125)(H,104,127)(H,105,121)(H,106,122)(H,107,126)(H,115,116)(H,117,118)(H4,86,87,94,108,109)/t56-,57-,58-,59-,60-,61-,62-,63-,64-,65-/m0/s1
InChIKeyYDQYZINXBJZJMP-RDPZKNQHSA-N
XLogP-2.10
TPSA682.98 Ų
H-Bond Donors21
H-Bond Acceptors25
Rotatable Bonds47
Heavy Atoms129
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001778.92
LogP ≤ 5-2.10
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze (4S)-5-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]amino]-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]amino]-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-5-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]amino]-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid (CID 70689731) is (4S)-5-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]amino]-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]amino]-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]amino]-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid is CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCCCNC(=O)[C@H](CCC(=O)O)NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O.
What is the InChIKey of (4S)-5-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]amino]-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid?
The InChIKey is YDQYZINXBJZJMP-RDPZKNQHSA-N. The full InChI is InChI=1S/C84H103N27O18/c1-44(112)90-27-9-8-17-59(83(129)111-29-11-18-65(111)82(128)95-40-66(85)113)102-78(124)61(31-47-36-93-55-15-6-4-13-53(47)55)104-81(127)64(34-69(117)118)107-80(126)63(33-49-38-89-43-97-49)105-75(121)56(101-77(123)60(30-46-35-92-54-14-5-3-12-52(46)54)103-79(125)62(32-48-37-88-42-96-48)106-76(122)58-23-25-67(114)99-58)16-7-10-28-91-74(120)57(24-26-68(115)116)100-73(119)45-19-21-51(22-20-45)110(2)41-50-39-94-72-70(98-50)71(86)108-84(87)109-72/h3-6,12-15,19-22,35-39,42-43,56-65,92-93H,7-11,16-18,23-34,40-41H2,1-2H3,(H2,85,113)(H,88,96)(H,89,97)(H,90,112)(H,91,120)(H,95,128)(H,99,114)(H,100,119)(H,101,123)(H,102,124)(H,103,125)(H,104,127)(H,105,121)(H,106,122)(H,107,126)(H,115,116)(H,117,118)(H4,86,87,94,108,109)/t56-,57-,58-,59-,60-,61-,62-,63-,64-,65-/m0/s1.
What are the key properties of (4S)-5-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]amino]-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid?
(4S)-5-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]amino]-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid has a molecular weight of 1778.92 g/mol, XLogP of -2.10, 47 rotatable bonds, 21 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[(5S)-6-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-5-[[(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-oxohexyl]amino]-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 70689731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).