(2S)-2-acetamido-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]butanediamide

C44H72N12O10 — CID 24809585

IUPAC(2S)-2-acetamido-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]butanediamide
SMILESCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(C)=O)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC)[C@@H](C)CC
InChIInChI=1S/C44H72N12O10/c1-7-15-29(37(60)54-35(25(4)8-2)41(64)53-31(18-13-22-49-44(46)47)43(66)56-23-14-19-33(56)40(63)48-9-3)52-42(65)36(26(5)57)55-38(61)30(21-20-28-16-11-10-12-17-28)51-39(62)32(24-34(45)59)50-27(6)58/h10-12,16-17,25-26,29-33,35-36,57H,7-9,13-15,18-24H2,1-6H3,(H2,45,59)(H,48,63)(H,50,58)(H,51,62)(H,52,65)(H,53,64)(H,54,60)(H,55,61)(H4,46,47,49)/t25-,26+,29-,30-,31-,32-,33-,35-,36-/m0/s1
InChIKeyUTTDKCMLAWFMKT-VGLKYGOKSA-N
MW929.13 g/mol
LogP-2.17
Rot. Bonds28

About (2S)-2-acetamido-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]butanediamide

(2S)-2-acetamido-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]butanediamide (PubChem CID 24809585) has the molecular formula C44H72N12O10 and a molecular weight of 929.13 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]butanediamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]butanediamide
PubChem CID24809585
Molecular FormulaC44H72N12O10
Molecular Weight929.13 g/mol
Exact Mass928.55
IUPAC Name(2S)-2-acetamido-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]butanediamide
SMILESCCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(C)=O)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC)[C@@H](C)CC
InChIInChI=1S/C44H72N12O10/c1-7-15-29(37(60)54-35(25(4)8-2)41(64)53-31(18-13-22-49-44(46)47)43(66)56-23-14-19-33(56)40(63)48-9-3)52-42(65)36(26(5)57)55-38(61)30(21-20-28-16-11-10-12-17-28)51-39(62)32(24-34(45)59)50-27(6)58/h10-12,16-17,25-26,29-33,35-36,57H,7-9,13-15,18-24H2,1-6H3,(H2,45,59)(H,48,63)(H,50,58)(H,51,62)(H,52,65)(H,53,64)(H,54,60)(H,55,61)(H4,46,47,49)/t25-,26+,29-,30-,31-,32-,33-,35-,36-/m0/s1
InChIKeyUTTDKCMLAWFMKT-VGLKYGOKSA-N
XLogP-2.17
TPSA351.73 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500929.13
LogP ≤ 5-2.17
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

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'}

Analyze (2S)-2-acetamido-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]butanediamide with MolForge

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Launch Full Analysis

Related Compounds

(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-[[(2S)-2-acetamidopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide
CID 24809583
(2S)-1-[(2S)-2-[[(2R,3S)-2-[[(2S,3S)-2-acetamido-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide
CID 10196529
(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide
CID 10123373
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3R)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide
CID 10212474
(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide
CID 24999127
(2S)-2-acetamido-N-[(2S)-1-[[(2R,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide
CID 10235216
(2S)-N-[(2R)-6-acetamido-1-amino-1-oxohexan-2-yl]-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-acetamido-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carboxamide
CID 10213171
(2S)-2-acetamido-N-[(2S)-1-[[(2R,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]pentanediamide
CID 10191506
(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3S)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]-methylamino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide
CID 10170353
(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R)-2-[[(2S)-2-[[2-[[2-[acetyl(methyl)amino]acetyl]amino]acetyl]amino]-3-aminopropanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide
CID 10191547
(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-[[(2S)-2-[[2-[[2-[hexanoyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]pentanoyl]-N-ethylpyrrolidine-2-carboxamide
CID 10011343
(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2R,3S)-2-[[(2S)-2-[[2-[[2-[cyclohexanecarbonyl(methyl)amino]acetyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-ethylpyrrolidine-2-carboxamide
CID 11274742

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]butanediamide?
The IUPAC name of (2S)-2-acetamido-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]butanediamide (CID 24809585) is (2S)-2-acetamido-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]butanediamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]butanediamide?
The canonical SMILES for (2S)-2-acetamido-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]butanediamide is CCC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)[C@H](CC(N)=O)NC(C)=O)[C@@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)NCC)[C@@H](C)CC.
What is the InChIKey of (2S)-2-acetamido-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]butanediamide?
The InChIKey is UTTDKCMLAWFMKT-VGLKYGOKSA-N. The full InChI is InChI=1S/C44H72N12O10/c1-7-15-29(37(60)54-35(25(4)8-2)41(64)53-31(18-13-22-49-44(46)47)43(66)56-23-14-19-33(56)40(63)48-9-3)52-42(65)36(26(5)57)55-38(61)30(21-20-28-16-11-10-12-17-28)51-39(62)32(24-34(45)59)50-27(6)58/h10-12,16-17,25-26,29-33,35-36,57H,7-9,13-15,18-24H2,1-6H3,(H2,45,59)(H,48,63)(H,50,58)(H,51,62)(H,52,65)(H,53,64)(H,54,60)(H,55,61)(H4,46,47,49)/t25-,26+,29-,30-,31-,32-,33-,35-,36-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]butanediamide?
(2S)-2-acetamido-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]butanediamide has a molecular weight of 929.13 g/mol, XLogP of -2.17, 28 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-5-(diaminomethylideneamino)-1-[(2S)-2-(ethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-4-phenylbutan-2-yl]butanediamide is sourced from PubChem (CID 24809585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).