N-[(2S)-1-[[2-(4-hydroxybutylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-6-[(3R)-5-methylidene-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanamide

C28H50N4O5 — CID 139456267

IUPACN-[(2S)-1-[[2-(4-hydroxybutylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-6-[(3R)-5-methylidene-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanamide
SMILESC=C1C[C@H](C(C)(CC)CC)C(=O)N1CCCCCC(=O)N[C@H](C(=O)NCC(=O)NCCCCO)C(C)C
InChIInChI=1S/C28H50N4O5/c1-7-28(6,8-2)22-18-21(5)32(27(22)37)16-12-9-10-14-23(34)31-25(20(3)4)26(36)30-19-24(35)29-15-11-13-17-33/h20,22,25,33H,5,7-19H2,1-4,6H3,(H,29,35)(H,30,36)(H,31,34)/t22-,25-/m0/s1
InChIKeyPFOGRKYGKSPLIP-DHLKQENFSA-N
MW522.73 g/mol
LogP2.88
Rot. Bonds18

About N-[(2S)-1-[[2-(4-hydroxybutylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-6-[(3R)-5-methylidene-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanamide

N-[(2S)-1-[[2-(4-hydroxybutylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-6-[(3R)-5-methylidene-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanamide (PubChem CID 139456267) has the molecular formula C28H50N4O5 and a molecular weight of 522.73 g/mol. Its IUPAC name is N-[(2S)-1-[[2-(4-hydroxybutylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-6-[(3R)-5-methylidene-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[2-(4-hydroxybutylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-6-[(3R)-5-methylidene-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanamide
PubChem CID139456267
Molecular FormulaC28H50N4O5
Molecular Weight522.73 g/mol
Exact Mass522.38
IUPAC NameN-[(2S)-1-[[2-(4-hydroxybutylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-6-[(3R)-5-methylidene-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanamide
SMILESC=C1C[C@H](C(C)(CC)CC)C(=O)N1CCCCCC(=O)N[C@H](C(=O)NCC(=O)NCCCCO)C(C)C
InChIInChI=1S/C28H50N4O5/c1-7-28(6,8-2)22-18-21(5)32(27(22)37)16-12-9-10-14-23(34)31-25(20(3)4)26(36)30-19-24(35)29-15-11-13-17-33/h20,22,25,33H,5,7-19H2,1-4,6H3,(H,29,35)(H,30,36)(H,31,34)/t22-,25-/m0/s1
InChIKeyPFOGRKYGKSPLIP-DHLKQENFSA-N
XLogP2.88
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.73
LogP ≤ 52.88
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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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[2-(4-hydroxybutylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-6-[(3R)-5-methylidene-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanamide?
The IUPAC name of N-[(2S)-1-[[2-(4-hydroxybutylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-6-[(3R)-5-methylidene-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanamide (CID 139456267) is N-[(2S)-1-[[2-(4-hydroxybutylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-6-[(3R)-5-methylidene-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanamide.
What is the SMILES notation for N-[(2S)-1-[[2-(4-hydroxybutylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-6-[(3R)-5-methylidene-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanamide?
The canonical SMILES for N-[(2S)-1-[[2-(4-hydroxybutylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-6-[(3R)-5-methylidene-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanamide is C=C1C[C@H](C(C)(CC)CC)C(=O)N1CCCCCC(=O)N[C@H](C(=O)NCC(=O)NCCCCO)C(C)C.
What is the InChIKey of N-[(2S)-1-[[2-(4-hydroxybutylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-6-[(3R)-5-methylidene-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanamide?
The InChIKey is PFOGRKYGKSPLIP-DHLKQENFSA-N. The full InChI is InChI=1S/C28H50N4O5/c1-7-28(6,8-2)22-18-21(5)32(27(22)37)16-12-9-10-14-23(34)31-25(20(3)4)26(36)30-19-24(35)29-15-11-13-17-33/h20,22,25,33H,5,7-19H2,1-4,6H3,(H,29,35)(H,30,36)(H,31,34)/t22-,25-/m0/s1.
What are the key properties of N-[(2S)-1-[[2-(4-hydroxybutylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-6-[(3R)-5-methylidene-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanamide?
N-[(2S)-1-[[2-(4-hydroxybutylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-6-[(3R)-5-methylidene-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanamide has a molecular weight of 522.73 g/mol, XLogP of 2.88, 18 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[2-(4-hydroxybutylamino)-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]-6-[(3R)-5-methylidene-3-(3-methylpentan-3-yl)-2-oxopyrrolidin-1-yl]hexanamide is sourced from PubChem (CID 139456267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).