(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]ethyl]pyrrolidine-2-carboxamide

C22H39N5O5 — CID 101048122

IUPAC(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]ethyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)NCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(C)=O)C(C)C
InChIInChI=1S/C22H39N5O5/c1-13(2)12-17(25-15(5)28)20(30)23-9-10-24-21(31)18-8-7-11-27(18)22(32)19(14(3)4)26-16(6)29/h13-14,17-19H,7-12H2,1-6H3,(H,23,30)(H,24,31)(H,25,28)(H,26,29)/t17-,18-,19-/m0/s1
InChIKeyVNMNPRHZLQKBLA-FHWLQOOXSA-N
MW453.58 g/mol
LogP-0.08
Rot. Bonds11

About (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]ethyl]pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]ethyl]pyrrolidine-2-carboxamide (PubChem CID 101048122) has the molecular formula C22H39N5O5 and a molecular weight of 453.58 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]ethyl]pyrrolidine-2-carboxamide
PubChem CID101048122
Molecular FormulaC22H39N5O5
Molecular Weight453.58 g/mol
Exact Mass453.30
IUPAC Name(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]ethyl]pyrrolidine-2-carboxamide
SMILESCC(=O)N[C@@H](CC(C)C)C(=O)NCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(C)=O)C(C)C
InChIInChI=1S/C22H39N5O5/c1-13(2)12-17(25-15(5)28)20(30)23-9-10-24-21(31)18-8-7-11-27(18)22(32)19(14(3)4)26-16(6)29/h13-14,17-19H,7-12H2,1-6H3,(H,23,30)(H,24,31)(H,25,28)(H,26,29)/t17-,18-,19-/m0/s1
InChIKeyVNMNPRHZLQKBLA-FHWLQOOXSA-N
XLogP-0.08
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 5-0.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[1-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-2-methylpropan-2-yl]pyrrolidine-2-carboxamide
CID 15432080
(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]-N-[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide
CID 122223491
(4S)-4-acetamido-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-(carboxymethylamino)-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 10123441
(3S)-3-acetamido-4-[[(2S)-1-[(2S)-2-[[(2S)-3-carboxy-1-oxo-1-sulfanylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 163410322
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 101096464
(2S)-2-[[(2R)-1-[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
CID 67726436
2-[[1-[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoic acid
CID 18262354
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-N-[(2S)-1-[[2-[[(2S)-1-[[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
CID 175701574
(2R)-1-[(2S)-2-[[(2S)-2-[[(E,4S)-4-[[(2S)-2-[[2-[[(2R)-1-[(2S)-2-[[(E,4S)-4-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-5-phenylpent-2-enoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-6-methylhept-2-enoyl]amino]-3-methylbutanoyl]amino]propanoyl]-N-[2-[[(2S)-1-[[(2S)-1-[[(E,2S)-5-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-5-oxo-1-phenylpent-3-en-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]pyrrolidine-2-carboxamide
CID 139187014
(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-(1,1,1-trifluoro-2-hydroxy-4-methylpentan-3-yl)pyrrolidine-2-carboxamide
CID 10787654
(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-1-(2-aminoacetyl)pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 71368732
(2S)-1-[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-methylpentanoyl]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]pyrrolidine-2-carboxamide
CID 101106721

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]ethyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]ethyl]pyrrolidine-2-carboxamide (CID 101048122) is (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]ethyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]ethyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]ethyl]pyrrolidine-2-carboxamide is CC(=O)N[C@@H](CC(C)C)C(=O)NCCNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(C)=O)C(C)C.
What is the InChIKey of (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]ethyl]pyrrolidine-2-carboxamide?
The InChIKey is VNMNPRHZLQKBLA-FHWLQOOXSA-N. The full InChI is InChI=1S/C22H39N5O5/c1-13(2)12-17(25-15(5)28)20(30)23-9-10-24-21(31)18-8-7-11-27(18)22(32)19(14(3)4)26-16(6)29/h13-14,17-19H,7-12H2,1-6H3,(H,23,30)(H,24,31)(H,25,28)(H,26,29)/t17-,18-,19-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]ethyl]pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 453.58 g/mol, XLogP of -0.08, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-acetamido-3-methylbutanoyl]-N-[2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 101048122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).