(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide

C34H41Cl2N11O5 — CID 25108218

IUPAC(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
SMILESCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIInChI=1S/C34H41Cl2N11O5/c1-18(48)44-29(14-21-16-40-17-43-21)33(52)47-28(12-19-8-9-23(35)24(36)11-19)32(51)45-26(7-4-10-41-34(38)39)31(50)46-27(30(37)49)13-20-15-42-25-6-3-2-5-22(20)25/h2-3,5-6,8-9,11,15-17,26-29,42H,4,7,10,12-14H2,1H3,(H2,37,49)(H,40,43)(H,44,48)(H,45,51)(H,46,50)(H,47,52)(H4,38,39,41)/t26-,27-,28+,29-/m0/s1
InChIKeyULVZZVUTBBXNBL-FKWFRFQNSA-N
MW754.68 g/mol
LogP0.72
Rot. Bonds18

About (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide

(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (PubChem CID 25108218) has the molecular formula C34H41Cl2N11O5 and a molecular weight of 754.68 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.

Molecular Properties

Compound Name(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
PubChem CID25108218
Molecular FormulaC34H41Cl2N11O5
Molecular Weight754.68 g/mol
Exact Mass753.27
IUPAC Name(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
SMILESCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O
InChIInChI=1S/C34H41Cl2N11O5/c1-18(48)44-29(14-21-16-40-17-43-21)33(52)47-28(12-19-8-9-23(35)24(36)11-19)32(51)45-26(7-4-10-41-34(38)39)31(50)46-27(30(37)49)13-20-15-42-25-6-3-2-5-22(20)25/h2-3,5-6,8-9,11,15-17,26-29,42H,4,7,10,12-14H2,1H3,(H2,37,49)(H,40,43)(H,44,48)(H,45,51)(H,46,50)(H,47,52)(H4,38,39,41)/t26-,27-,28+,29-/m0/s1
InChIKeyULVZZVUTBBXNBL-FKWFRFQNSA-N
XLogP0.72
TPSA268.36 Ų
H-Bond Donors9
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.68
LogP ≤ 50.72
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 107

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 (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide (CID 25108218) is (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide.
What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccc(Cl)c(Cl)c1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(N)=O.
What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
The InChIKey is ULVZZVUTBBXNBL-FKWFRFQNSA-N. The full InChI is InChI=1S/C34H41Cl2N11O5/c1-18(48)44-29(14-21-16-40-17-43-21)33(52)47-28(12-19-8-9-23(35)24(36)11-19)32(51)45-26(7-4-10-41-34(38)39)31(50)46-27(30(37)49)13-20-15-42-25-6-3-2-5-22(20)25/h2-3,5-6,8-9,11,15-17,26-29,42H,4,7,10,12-14H2,1H3,(H2,37,49)(H,40,43)(H,44,48)(H,45,51)(H,46,50)(H,47,52)(H4,38,39,41)/t26-,27-,28+,29-/m0/s1.
What are the key properties of (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide?
(2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide has a molecular weight of 754.68 g/mol, XLogP of 0.72, 18 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(3,4-dichlorophenyl)propanoyl]amino]-N-[(2S)-1-amino-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide is sourced from PubChem (CID 25108218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).