N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[3,5-bis(2H-tetrazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide

C38H49N19O6 — CID 56833225

IUPACN-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[3,5-bis(2H-tetrazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nn[nH]n1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)Nc1cc(-c2nn[nH]n2)cc(-c2nn[nH]n2)c1
InChIInChI=1S/C38H49N19O6/c1-19(2)13-26(42-36(61)29(20(3)4)44-33(58)25(39)18-40-37(62)32-49-55-56-50-32)34(59)43-27(14-21-9-6-5-7-10-21)38(63)57-12-8-11-28(57)35(60)41-24-16-22(30-45-51-52-46-30)15-23(17-24)31-47-53-54-48-31/h5-7,9-10,15-17,19-20,25-29H,8,11-14,18,39H2,1-4H3,(H,40,62)(H,41,60)(H,42,61)(H,43,59)(H,44,58)(H,45,46,51,52)(H,47,48,53,54)(H,49,50,55,56)/t25-,26-,27-,28-,29-/m0/s1
InChIKeyLDZZIVUEHMHVEO-ZIUUJSQJSA-N
MW867.94 g/mol
LogP-1.35
Rot. Bonds19

About N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[3,5-bis(2H-tetrazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide

N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[3,5-bis(2H-tetrazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide (PubChem CID 56833225) has the molecular formula C38H49N19O6 and a molecular weight of 867.94 g/mol. Its IUPAC name is N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[3,5-bis(2H-tetrazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[3,5-bis(2H-tetrazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide
PubChem CID56833225
Molecular FormulaC38H49N19O6
Molecular Weight867.94 g/mol
Exact Mass867.41
IUPAC NameN-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[3,5-bis(2H-tetrazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide
SMILESCC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nn[nH]n1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)Nc1cc(-c2nn[nH]n2)cc(-c2nn[nH]n2)c1
InChIInChI=1S/C38H49N19O6/c1-19(2)13-26(42-36(61)29(20(3)4)44-33(58)25(39)18-40-37(62)32-49-55-56-50-32)34(59)43-27(14-21-9-6-5-7-10-21)38(63)57-12-8-11-28(57)35(60)41-24-16-22(30-45-51-52-46-30)15-23(17-24)31-47-53-54-48-31/h5-7,9-10,15-17,19-20,25-29H,8,11-14,18,39H2,1-4H3,(H,40,62)(H,41,60)(H,42,61)(H,43,59)(H,44,58)(H,45,46,51,52)(H,47,48,53,54)(H,49,50,55,56)/t25-,26-,27-,28-,29-/m0/s1
InChIKeyLDZZIVUEHMHVEO-ZIUUJSQJSA-N
XLogP-1.35
TPSA355.21 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500867.94
LogP ≤ 5-1.35
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Analyze N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[3,5-bis(2H-tetrazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide 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-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 10394978
N-[(2S)-2-amino-3-[[(2S)-3-methyl-1-[[(2S)-4-methyl-1-[(2-methyl-1-phenylpropan-2-yl)amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide
CID 57399948
(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 12049747
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]butanedioic acid
CID 10235124
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 102296394
2-[[2-[[5-amino-2-[[1-[5-amino-2-[[2-[[2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 58637542
(3S)-3-amino-4-[[(2S,3R)-1-[[(2S)-1-[(2S)-2-[[(2S,3R)-1-[[(2S)-3-carboxy-1-[[(2S)-1-[(2S)-2-[[(1S)-1-carboxyethyl]carbamoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 10170245
(2S)-1-[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
CID 24998056
1-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 18299751
N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-3-cyclohexyl-1-[[(2S,3R)-3-hydroxy-4-oxo-1-phenyl-4-[3-(2H-tetrazol-5-yl)anilino]butan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-1H-imidazole-5-carboxamide
CID 46887643
(4S)-4-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid
CID 11693764
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 10170605

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[3,5-bis(2H-tetrazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide?
The IUPAC name of N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[3,5-bis(2H-tetrazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide (CID 56833225) is N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[3,5-bis(2H-tetrazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[3,5-bis(2H-tetrazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide?
The canonical SMILES for N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[3,5-bis(2H-tetrazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide is CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CNC(=O)c1nn[nH]n1)C(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)Nc1cc(-c2nn[nH]n2)cc(-c2nn[nH]n2)c1.
What is the InChIKey of N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[3,5-bis(2H-tetrazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide?
The InChIKey is LDZZIVUEHMHVEO-ZIUUJSQJSA-N. The full InChI is InChI=1S/C38H49N19O6/c1-19(2)13-26(42-36(61)29(20(3)4)44-33(58)25(39)18-40-37(62)32-49-55-56-50-32)34(59)43-27(14-21-9-6-5-7-10-21)38(63)57-12-8-11-28(57)35(60)41-24-16-22(30-45-51-52-46-30)15-23(17-24)31-47-53-54-48-31/h5-7,9-10,15-17,19-20,25-29H,8,11-14,18,39H2,1-4H3,(H,40,62)(H,41,60)(H,42,61)(H,43,59)(H,44,58)(H,45,46,51,52)(H,47,48,53,54)(H,49,50,55,56)/t25-,26-,27-,28-,29-/m0/s1.
What are the key properties of N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[3,5-bis(2H-tetrazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide?
N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[3,5-bis(2H-tetrazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide has a molecular weight of 867.94 g/mol, XLogP of -1.35, 19 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[3,5-bis(2H-tetrazol-5-yl)phenyl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-oxopropyl]-2H-tetrazole-5-carboxamide is sourced from PubChem (CID 56833225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).