(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid

C69H91Cl2N17O14 — CID 25074888

IUPAC(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C69H91Cl2N17O14/c1-37(2)30-51(59(93)82-50(13-8-28-77-69(74)75)66(100)88-29-9-14-57(88)65(99)79-38(3)67(101)102)83-58(92)49(12-7-27-76-68(72)73)81-61(95)53(33-42-19-25-46(91)26-20-42)85-64(98)56(36-89)87-63(97)55(34-43-35-78-48-11-6-5-10-47(43)48)86-62(96)54(32-41-17-23-45(71)24-18-41)84-60(94)52(80-39(4)90)31-40-15-21-44(70)22-16-40/h5-6,10-11,15-26,35,37-38,49-57,78,89,91H,7-9,12-14,27-34,36H2,1-4H3,(H,79,99)(H,80,90)(H,81,95)(H,82,93)(H,83,92)(H,84,94)(H,85,98)(H,86,96)(H,87,97)(H,101,102)(H4,72,73,76)(H4,74,75,77)/t38-,49-,50+,51+,52-,53+,54-,55-,56+,57+/m1/s1
InChIKeyPHOQLWOIWDIYFR-WUCXBFDXSA-N
MW1453.50 g/mol
LogP0.08
Rot. Bonds38

About (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid

(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 25074888) has the molecular formula C69H91Cl2N17O14 and a molecular weight of 1453.50 g/mol. Its IUPAC name is (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID25074888
Molecular FormulaC69H91Cl2N17O14
Molecular Weight1453.50 g/mol
Exact Mass1451.63
IUPAC Name(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O
InChIInChI=1S/C69H91Cl2N17O14/c1-37(2)30-51(59(93)82-50(13-8-28-77-69(74)75)66(100)88-29-9-14-57(88)65(99)79-38(3)67(101)102)83-58(92)49(12-7-27-76-68(72)73)81-61(95)53(33-42-19-25-46(91)26-20-42)85-64(98)56(36-89)87-63(97)55(34-43-35-78-48-11-6-5-10-47(43)48)86-62(96)54(32-41-17-23-45(71)24-18-41)84-60(94)52(80-39(4)90)31-40-15-21-44(70)22-16-40/h5-6,10-11,15-26,35,37-38,49-57,78,89,91H,7-9,12-14,27-34,36H2,1-4H3,(H,79,99)(H,80,90)(H,81,95)(H,82,93)(H,83,92)(H,84,94)(H,85,98)(H,86,96)(H,87,97)(H,101,102)(H4,72,73,76)(H4,74,75,77)/t38-,49-,50+,51+,52-,53+,54-,55-,56+,57+/m1/s1
InChIKeyPHOQLWOIWDIYFR-WUCXBFDXSA-N
XLogP0.08
TPSA504.56 Ų
H-Bond Donors17
H-Bond Acceptors15
Rotatable Bonds38
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001453.50
LogP ≤ 50.08
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid (CID 25074888) is (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid is CC(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1ccc(Cl)cc1)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is PHOQLWOIWDIYFR-WUCXBFDXSA-N. The full InChI is InChI=1S/C69H91Cl2N17O14/c1-37(2)30-51(59(93)82-50(13-8-28-77-69(74)75)66(100)88-29-9-14-57(88)65(99)79-38(3)67(101)102)83-58(92)49(12-7-27-76-68(72)73)81-61(95)53(33-42-19-25-46(91)26-20-42)85-64(98)56(36-89)87-63(97)55(34-43-35-78-48-11-6-5-10-47(43)48)86-62(96)54(32-41-17-23-45(71)24-18-41)84-60(94)52(80-39(4)90)31-40-15-21-44(70)22-16-40/h5-6,10-11,15-26,35,37-38,49-57,78,89,91H,7-9,12-14,27-34,36H2,1-4H3,(H,79,99)(H,80,90)(H,81,95)(H,82,93)(H,83,92)(H,84,94)(H,85,98)(H,86,96)(H,87,97)(H,101,102)(H4,72,73,76)(H4,74,75,77)/t38-,49-,50+,51+,52-,53+,54-,55-,56+,57+/m1/s1.
What are the key properties of (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
(2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 1453.50 g/mol, XLogP of 0.08, 38 rotatable bonds, 17 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-(4-chlorophenyl)propanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 25074888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).