(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-[4-(2H-tetrazol-5-yl)phenyl]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pentanediamide

C37H56N12O9 — CID 24768179

IUPAC(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-[4-(2H-tetrazol-5-yl)phenyl]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pentanediamide
SMILESCC(=O)N[C@@H](Cc1ccc(-c2nn[nH]n2)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C(C)C)C(C)O
InChIInChI=1S/C37H56N12O9/c1-18(2)16-26(42-34(55)25(40-21(6)51)17-22-9-11-23(12-10-22)32-45-47-48-46-32)37(58)49-15-7-8-27(49)35(56)41-24(13-14-28(38)52)33(54)44-30(20(5)50)36(57)43-29(19(3)4)31(39)53/h9-12,18-20,24-27,29-30,50H,7-8,13-17H2,1-6H3,(H2,38,52)(H2,39,53)(H,40,51)(H,41,56)(H,42,55)(H,43,57)(H,44,54)(H,45,46,47,48)/t20?,24-,25-,26-,27-,29-,30-/m0/s1
InChIKeyQOPMUHIOJMLCPO-GUPZZSRQSA-N
MW812.93 g/mol
LogP-2.32
Rot. Bonds21

About (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-[4-(2H-tetrazol-5-yl)phenyl]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pentanediamide

(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-[4-(2H-tetrazol-5-yl)phenyl]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pentanediamide (PubChem CID 24768179) has the molecular formula C37H56N12O9 and a molecular weight of 812.93 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-[4-(2H-tetrazol-5-yl)phenyl]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pentanediamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-[4-(2H-tetrazol-5-yl)phenyl]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pentanediamide
PubChem CID24768179
Molecular FormulaC37H56N12O9
Molecular Weight812.93 g/mol
Exact Mass812.43
IUPAC Name(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-[4-(2H-tetrazol-5-yl)phenyl]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pentanediamide
SMILESCC(=O)N[C@@H](Cc1ccc(-c2nn[nH]n2)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C(C)C)C(C)O
InChIInChI=1S/C37H56N12O9/c1-18(2)16-26(42-34(55)25(40-21(6)51)17-22-9-11-23(12-10-22)32-45-47-48-46-32)37(58)49-15-7-8-27(49)35(56)41-24(13-14-28(38)52)33(54)44-30(20(5)50)36(57)43-29(19(3)4)31(39)53/h9-12,18-20,24-27,29-30,50H,7-8,13-17H2,1-6H3,(H2,38,52)(H2,39,53)(H,40,51)(H,41,56)(H,42,55)(H,43,57)(H,44,54)(H,45,46,47,48)/t20?,24-,25-,26-,27-,29-,30-/m0/s1
InChIKeyQOPMUHIOJMLCPO-GUPZZSRQSA-N
XLogP-2.32
TPSA326.68 Ų
H-Bond Donors9
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500812.93
LogP ≤ 5-2.32
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1012

Analyze (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-[4-(2H-tetrazol-5-yl)phenyl]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pentanediamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]-N-[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide
CID 168274060
(2S)-N-[(2S,3S)-3-azido-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide
CID 118548834
(S)-2-((2S,3R)-2-((S)-2-((S)-1-((S)-2-((S)-3-(4-(2H-tetrazol-5-yl)phenyl)-2-acetamidopropanamido)-4-methylpentanoyl)pyrrolidine-2-carboxamido)-5-amino-5-oxopentanamido)-3-hydroxybutanamido)-3-methylbutanoic acid
CID 44432283
(S)-2-((2S,3R)-2-((S)-2-((S)-1-((S)-2-((S)-3-(4-((2H-tetrazol-5-yl)methyl)phenyl)-2-acetamidopropanamido)-4-methylpentanoyl)pyrrolidine-2-carboxamido)-5-amino-5-oxopentanamido)-3-hydroxybutanamido)-3-methylbutanoic acid
CID 44432285
Ac-Phe(tetrazol-5-yl)(tetrazol-5-yl)-Leu-D-Pro-Gln-Thr-Val-NH2
CID 44372270
N-[(9S,12S,15S,18Z)-15-(2-aminoethyl)-3,6-bis(2-amino-1-hydroxyethyl)-9-[3-(diaminomethylideneamino)propyl]-18-ethylidene-22-hydroxy-12-(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]-4-[2-[2-(dimethylamino)-2-oxoethyl]tetrazol-5-yl]benzamide
CID 164621541
N-[(9S,12S,15S,18Z)-15-(2-aminoethyl)-3,6-bis(2-amino-1-hydroxyethyl)-9-[3-(diaminomethylideneamino)propyl]-18-ethylidene-22-hydroxy-12-(2-methylpropyl)-2,5,8,14,17,20-hexaoxo-1,4,7,10,13,16,19-heptazacyclotricos-21-yl]-4-(2H-tetrazol-5-yl)benzamide
CID 164628920
(2S)-N-[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(methylamino)butanamide
CID 177660137
(4S)-N-[(1S)-3,3-difluoro-1-[2-[4-(2H-tetrazol-5-yl)phenyl]ethylcarbamoyl]propyl]-1-[(2S)-2-hydroxy-3-methyl-butanoyl]-4-phenyl-pyrrolidine-2-carboxamide
CID 507675
(4S)-N-[(1S)-1-[2-[2,6-difluoro-4-(2H-tetrazol-5-yl)phenyl]ethylcarbamoyl]-3,3-difluoro-propyl]-1-[(2S)-2-hydroxy-3-methyl-butanoyl]-4-phenyl-pyrrolidine-2-carboxamide
CID 507677
(2S)-N-[(2S)-3-azido-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-1-oxobutan-2-yl]-2-(dimethylamino)-3-methylbutanamide
CID 155206759
H-Ala(tetrazol-5-yl)(tetrazol-5-yl)-Gly-Thr-aMePhe(2-F)-Thr-NH2
CID 169185896

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-[4-(2H-tetrazol-5-yl)phenyl]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pentanediamide?
The IUPAC name of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-[4-(2H-tetrazol-5-yl)phenyl]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pentanediamide (CID 24768179) is (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-[4-(2H-tetrazol-5-yl)phenyl]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pentanediamide.
What is the SMILES notation for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-[4-(2H-tetrazol-5-yl)phenyl]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pentanediamide?
The canonical SMILES for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-[4-(2H-tetrazol-5-yl)phenyl]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pentanediamide is CC(=O)N[C@@H](Cc1ccc(-c2nn[nH]n2)cc1)C(=O)N[C@@H](CC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@H](C(N)=O)C(C)C)C(C)O.
What is the InChIKey of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-[4-(2H-tetrazol-5-yl)phenyl]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pentanediamide?
The InChIKey is QOPMUHIOJMLCPO-GUPZZSRQSA-N. The full InChI is InChI=1S/C37H56N12O9/c1-18(2)16-26(42-34(55)25(40-21(6)51)17-22-9-11-23(12-10-22)32-45-47-48-46-32)37(58)49-15-7-8-27(49)35(56)41-24(13-14-28(38)52)33(54)44-30(20(5)50)36(57)43-29(19(3)4)31(39)53/h9-12,18-20,24-27,29-30,50H,7-8,13-17H2,1-6H3,(H2,38,52)(H2,39,53)(H,40,51)(H,41,56)(H,42,55)(H,43,57)(H,44,54)(H,45,46,47,48)/t20?,24-,25-,26-,27-,29-,30-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-[4-(2H-tetrazol-5-yl)phenyl]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pentanediamide?
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-[4-(2H-tetrazol-5-yl)phenyl]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pentanediamide has a molecular weight of 812.93 g/mol, XLogP of -2.32, 21 rotatable bonds, 9 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-acetamido-3-[4-(2H-tetrazol-5-yl)phenyl]propanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]-N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]pentanediamide is sourced from PubChem (CID 24768179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).