(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-6-(3-methylbut-2-enoylamino)hexanamide

C20H35N5O5 — CID 52947718

IUPAC(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-6-(3-methylbut-2-enoylamino)hexanamide
SMILESCNC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)C=C(C)C)NC(=O)[C@H](C)NC(C)=O
InChIInChI=1S/C20H35N5O5/c1-12(2)11-17(27)22-10-8-7-9-16(20(30)24-13(3)18(28)21-6)25-19(29)14(4)23-15(5)26/h11,13-14,16H,7-10H2,1-6H3,(H,21,28)(H,22,27)(H,23,26)(H,24,30)(H,25,29)/t13-,14-,16-/m0/s1
InChIKeyOVRMMZYXPJMFEG-DZKIICNBSA-N
MW425.53 g/mol
LogP-0.50
Rot. Bonds12

About (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-6-(3-methylbut-2-enoylamino)hexanamide

(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-6-(3-methylbut-2-enoylamino)hexanamide (PubChem CID 52947718) has the molecular formula C20H35N5O5 and a molecular weight of 425.53 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-6-(3-methylbut-2-enoylamino)hexanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-6-(3-methylbut-2-enoylamino)hexanamide
PubChem CID52947718
Molecular FormulaC20H35N5O5
Molecular Weight425.53 g/mol
Exact Mass425.26
IUPAC Name(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-6-(3-methylbut-2-enoylamino)hexanamide
SMILESCNC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)C=C(C)C)NC(=O)[C@H](C)NC(C)=O
InChIInChI=1S/C20H35N5O5/c1-12(2)11-17(27)22-10-8-7-9-16(20(30)24-13(3)18(28)21-6)25-19(29)14(4)23-15(5)26/h11,13-14,16H,7-10H2,1-6H3,(H,21,28)(H,22,27)(H,23,26)(H,24,30)(H,25,29)/t13-,14-,16-/m0/s1
InChIKeyOVRMMZYXPJMFEG-DZKIICNBSA-N
XLogP-0.50
TPSA145.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 5-0.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-6-(3-methylbut-2-enoylamino)hexanamide with MolForge

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Related Compounds

(2S)-6-acetamido-2-[[(2S)-2-acetamidopropanoyl]amino]hexanoic acid
CID 121225479
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]propanamide
CID 71361060
methyl (2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]hexanoate
CID 22216362
(2R)-2-[[(2S)-2,6-diacetamidohexanoyl]amino]propanoic acid
CID 5462243
2-acetamido-6-(carbamoylamino)-N-methylhexanamide
CID 177168522
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-5-(1-aminoethenylamino)-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]pentanamide
CID 118649982
2-acetamido-N-(4-methylpentyl)propanamide
CID 134023295
(2S)-2-acetamido-6-amino-N-[(2S)-6-amino-1-(4-aminobutylamino)-1-oxohexan-2-yl]hexanamide
CID 72708054
2-acetamido-N-methyl-6-(methylamino)hexanamide;ethane
CID 171511904
(2S)-6-amino-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[1-[[6-amino-1-[[(2S)-1-[[(2S)-1-(methylamino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-2-methylhexanamide
CID 59979804
methyl (2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-6-(methanesulfonamido)hexanoyl]amino]propanoate
CID 52941632
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-6-aminohexanamide
CID 42640815

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-6-(3-methylbut-2-enoylamino)hexanamide?
The IUPAC name of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-6-(3-methylbut-2-enoylamino)hexanamide (CID 52947718) is (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-6-(3-methylbut-2-enoylamino)hexanamide.
What is the SMILES notation for (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-6-(3-methylbut-2-enoylamino)hexanamide?
The canonical SMILES for (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-6-(3-methylbut-2-enoylamino)hexanamide is CNC(=O)[C@H](C)NC(=O)[C@H](CCCCNC(=O)C=C(C)C)NC(=O)[C@H](C)NC(C)=O.
What is the InChIKey of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-6-(3-methylbut-2-enoylamino)hexanamide?
The InChIKey is OVRMMZYXPJMFEG-DZKIICNBSA-N. The full InChI is InChI=1S/C20H35N5O5/c1-12(2)11-17(27)22-10-8-7-9-16(20(30)24-13(3)18(28)21-6)25-19(29)14(4)23-15(5)26/h11,13-14,16H,7-10H2,1-6H3,(H,21,28)(H,22,27)(H,23,26)(H,24,30)(H,25,29)/t13-,14-,16-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-6-(3-methylbut-2-enoylamino)hexanamide?
(2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-6-(3-methylbut-2-enoylamino)hexanamide has a molecular weight of 425.53 g/mol, XLogP of -0.50, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-acetamidopropanoyl]amino]-N-[(2S)-1-(methylamino)-1-oxopropan-2-yl]-6-(3-methylbut-2-enoylamino)hexanamide is sourced from PubChem (CID 52947718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).