(2S)-2-[[4-[2-(2,4-diamino-5-chloroquinazolin-6-yl)ethyl]benzoyl]amino]-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]propanoyl]amino]-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid

C49H59ClN14O9S — CID 165045835

IUPAC(2S)-2-[[4-[2-(2,4-diamino-5-chloroquinazolin-6-yl)ethyl]benzoyl]amino]-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]propanoyl]amino]-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid
SMILESCSC1CC(=O)N(CCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc2ccc(C(=O)NCCC[C@H](NC(=O)c3ccc(CCc4ccc5nc(N)nc(N)c5c4Cl)cc3)C(=O)O)c(-c3nn[nH]n3)c2)C(C)C)C1=O
InChIInChI=1S/C49H59ClN14O9S/c1-25(2)40(58-36(65)10-6-5-7-22-64-37(66)24-35(74-4)47(64)71)46(70)54-26(3)43(67)55-30-18-19-31(32(23-30)42-60-62-63-61-42)45(69)53-21-8-9-34(48(72)73)56-44(68)29-15-12-27(13-16-29)11-14-28-17-20-33-38(39(28)50)41(51)59-49(52)57-33/h12-13,15-20,23,25-26,34-35,40H,5-11,14,21-22,24H2,1-4H3,(H,53,69)(H,54,70)(H,55,67)(H,56,68)(H,58,65)(H,72,73)(H4,51,52,57,59)(H,60,61,62,63)/t26-,34-,35?,40-/m0/s1
InChIKeySLPPOKWBZDCIAG-WREPWXQASA-N
MW1055.62 g/mol
LogP3.44
Rot. Bonds25

About (2S)-2-[[4-[2-(2,4-diamino-5-chloroquinazolin-6-yl)ethyl]benzoyl]amino]-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]propanoyl]amino]-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid

(2S)-2-[[4-[2-(2,4-diamino-5-chloroquinazolin-6-yl)ethyl]benzoyl]amino]-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]propanoyl]amino]-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid (PubChem CID 165045835) has the molecular formula C49H59ClN14O9S and a molecular weight of 1055.62 g/mol. Its IUPAC name is (2S)-2-[[4-[2-(2,4-diamino-5-chloroquinazolin-6-yl)ethyl]benzoyl]amino]-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]propanoyl]amino]-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[2-(2,4-diamino-5-chloroquinazolin-6-yl)ethyl]benzoyl]amino]-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]propanoyl]amino]-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid
PubChem CID165045835
Molecular FormulaC49H59ClN14O9S
Molecular Weight1055.62 g/mol
Exact Mass1054.40
IUPAC Name(2S)-2-[[4-[2-(2,4-diamino-5-chloroquinazolin-6-yl)ethyl]benzoyl]amino]-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]propanoyl]amino]-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid
SMILESCSC1CC(=O)N(CCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc2ccc(C(=O)NCCC[C@H](NC(=O)c3ccc(CCc4ccc5nc(N)nc(N)c5c4Cl)cc3)C(=O)O)c(-c3nn[nH]n3)c2)C(C)C)C1=O
InChIInChI=1S/C49H59ClN14O9S/c1-25(2)40(58-36(65)10-6-5-7-22-64-37(66)24-35(74-4)47(64)71)46(70)54-26(3)43(67)55-30-18-19-31(32(23-30)42-60-62-63-61-42)45(69)53-21-8-9-34(48(72)73)56-44(68)29-15-12-27(13-16-29)11-14-28-17-20-33-38(39(28)50)41(51)59-49(52)57-33/h12-13,15-20,23,25-26,34-35,40H,5-11,14,21-22,24H2,1-4H3,(H,53,69)(H,54,70)(H,55,67)(H,56,68)(H,58,65)(H,72,73)(H4,51,52,57,59)(H,60,61,62,63)/t26-,34-,35?,40-/m0/s1
InChIKeySLPPOKWBZDCIAG-WREPWXQASA-N
XLogP3.44
TPSA352.46 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001055.62
LogP ≤ 53.44
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (2S)-2-[[4-[2-(2,4-diamino-5-chloroquinazolin-6-yl)ethyl]benzoyl]amino]-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]propanoyl]amino]-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-2-[[1-[(2,4-diaminopteridin-6-yl)methyl]-3,4-dihydro-2H-quinoline-6-carbonyl]amino]-5-[[4-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid
CID 167022892
(2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-[[4-[[(2S)-2-[[(2S)-2-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]benzoyl]amino]pentanoic acid
CID 166938064
5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]-N-[4-[[4-formamido-2-(2H-tetrazol-5-yl)benzoyl]amino]butyl]thiophene-2-carboxamide;6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]hexanamide;formaldehyde;hexane;methanol;propane
CID 168967357
(2S)-2-[[4-[2-(2,4-diamino-5-chloroquinazolin-6-yl)ethyl]benzoyl]amino]-7-[4-methyl-2-(2H-tetrazol-5-yl)phenyl]-7-oxoheptanoic acid;(2S)-2-[[4-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]benzoyl]amino]-7-[4-methyl-2-(2H-tetrazol-5-yl)phenyl]-7-oxoheptanoic acid;(2S)-2-[[5-[(2,4-diamino-5-chloroquinazolin-6-yl)methylamino]thiophene-2-carbonyl]amino]-5-[[4-methyl-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid;(2S)-2-[[5-[(2,4-diaminopteridin-6-yl)methylamino]thiophene-2-carbonyl]amino]-5-[[4-methyl-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid;(2S)-2-[[5-[(2,4-diaminopteridin-6-yl)methyl-methylamino]thiophene-2-carbonyl]amino]-5-[[4-methyl-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid
CID 165054866
(2S)-2-[[4-[2-(2,4-diaminopteridin-6-yl)ethyl]benzoyl]amino]-5-[[5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]thiophene-2-carbonyl]amino]pentanoic acid
CID 164741161
[4-[[5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl acetate
CID 176995726
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[[5-[[(2S)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]thiophene-2-carbonyl]amino]pentanoic acid
CID 164741176
N-[1-[[5-(carbamoylamino)-1-oxo-1-[4-(3-oxobutyl)anilino]pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 176943820
[4-[[2-[3-(carbamoylamino)propyl]-6-methyl-5-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate
CID 158907316
(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]benzoyl]amino]-5-[[4-methyl-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid
CID 166938285
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
CID 118087332
(3S)-3-amino-4-[[(2S)-1-[[(2S)-3-carboxy-1-[[(2S)-3-carboxy-1-[[(1R)-1-carboxy-2-[1-[6-[[(2S)-1-[[(2S)-1-[4-(formyloxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-6-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 122551507

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[2-(2,4-diamino-5-chloroquinazolin-6-yl)ethyl]benzoyl]amino]-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]propanoyl]amino]-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid?
The IUPAC name of (2S)-2-[[4-[2-(2,4-diamino-5-chloroquinazolin-6-yl)ethyl]benzoyl]amino]-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]propanoyl]amino]-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid (CID 165045835) is (2S)-2-[[4-[2-(2,4-diamino-5-chloroquinazolin-6-yl)ethyl]benzoyl]amino]-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]propanoyl]amino]-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid.
What is the SMILES notation for (2S)-2-[[4-[2-(2,4-diamino-5-chloroquinazolin-6-yl)ethyl]benzoyl]amino]-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]propanoyl]amino]-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid?
The canonical SMILES for (2S)-2-[[4-[2-(2,4-diamino-5-chloroquinazolin-6-yl)ethyl]benzoyl]amino]-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]propanoyl]amino]-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid is CSC1CC(=O)N(CCCCCC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)Nc2ccc(C(=O)NCCC[C@H](NC(=O)c3ccc(CCc4ccc5nc(N)nc(N)c5c4Cl)cc3)C(=O)O)c(-c3nn[nH]n3)c2)C(C)C)C1=O.
What is the InChIKey of (2S)-2-[[4-[2-(2,4-diamino-5-chloroquinazolin-6-yl)ethyl]benzoyl]amino]-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]propanoyl]amino]-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid?
The InChIKey is SLPPOKWBZDCIAG-WREPWXQASA-N. The full InChI is InChI=1S/C49H59ClN14O9S/c1-25(2)40(58-36(65)10-6-5-7-22-64-37(66)24-35(74-4)47(64)71)46(70)54-26(3)43(67)55-30-18-19-31(32(23-30)42-60-62-63-61-42)45(69)53-21-8-9-34(48(72)73)56-44(68)29-15-12-27(13-16-29)11-14-28-17-20-33-38(39(28)50)41(51)59-49(52)57-33/h12-13,15-20,23,25-26,34-35,40H,5-11,14,21-22,24H2,1-4H3,(H,53,69)(H,54,70)(H,55,67)(H,56,68)(H,58,65)(H,72,73)(H4,51,52,57,59)(H,60,61,62,63)/t26-,34-,35?,40-/m0/s1.
What are the key properties of (2S)-2-[[4-[2-(2,4-diamino-5-chloroquinazolin-6-yl)ethyl]benzoyl]amino]-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]propanoyl]amino]-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid?
(2S)-2-[[4-[2-(2,4-diamino-5-chloroquinazolin-6-yl)ethyl]benzoyl]amino]-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]propanoyl]amino]-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid has a molecular weight of 1055.62 g/mol, XLogP of 3.44, 25 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[2-(2,4-diamino-5-chloroquinazolin-6-yl)ethyl]benzoyl]amino]-5-[[4-[[(2S)-2-[[(2S)-3-methyl-2-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]butanoyl]amino]propanoyl]amino]-2-(2H-tetrazol-5-yl)benzoyl]amino]pentanoic acid is sourced from PubChem (CID 165045835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).