(2S)-N'-benzyl-N-[(2S)-1-hydroxypropan-2-yl]-2-prop-2-enyl-N'-[2-tri(propan-2-yl)silyloxyethyl]butanediamide

C28H48N2O4Si — CID 25109996

IUPAC(2S)-N'-benzyl-N-[(2S)-1-hydroxypropan-2-yl]-2-prop-2-enyl-N'-[2-tri(propan-2-yl)silyloxyethyl]butanediamide
SMILESC=CC[C@@H](CC(=O)N(CCO[Si](C(C)C)(C(C)C)C(C)C)Cc1ccccc1)C(=O)N[C@@H](C)CO
InChIInChI=1S/C28H48N2O4Si/c1-9-13-26(28(33)29-24(8)20-31)18-27(32)30(19-25-14-11-10-12-15-25)16-17-34-35(21(2)3,22(4)5)23(6)7/h9-12,14-15,21-24,26,31H,1,13,16-20H2,2-8H3,(H,29,33)/t24-,26-/m0/s1
InChIKeyDDDKFGNUMBRFCN-AHWVRZQESA-N
MW504.79 g/mol
LogP5.29
Rot. Bonds16

About (2S)-N'-benzyl-N-[(2S)-1-hydroxypropan-2-yl]-2-prop-2-enyl-N'-[2-tri(propan-2-yl)silyloxyethyl]butanediamide

(2S)-N'-benzyl-N-[(2S)-1-hydroxypropan-2-yl]-2-prop-2-enyl-N'-[2-tri(propan-2-yl)silyloxyethyl]butanediamide (PubChem CID 25109996) has the molecular formula C28H48N2O4Si and a molecular weight of 504.79 g/mol. Its IUPAC name is (2S)-N'-benzyl-N-[(2S)-1-hydroxypropan-2-yl]-2-prop-2-enyl-N'-[2-tri(propan-2-yl)silyloxyethyl]butanediamide.

Molecular Properties

Compound Name(2S)-N'-benzyl-N-[(2S)-1-hydroxypropan-2-yl]-2-prop-2-enyl-N'-[2-tri(propan-2-yl)silyloxyethyl]butanediamide
PubChem CID25109996
Molecular FormulaC28H48N2O4Si
Molecular Weight504.79 g/mol
Exact Mass504.34
IUPAC Name(2S)-N'-benzyl-N-[(2S)-1-hydroxypropan-2-yl]-2-prop-2-enyl-N'-[2-tri(propan-2-yl)silyloxyethyl]butanediamide
SMILESC=CC[C@@H](CC(=O)N(CCO[Si](C(C)C)(C(C)C)C(C)C)Cc1ccccc1)C(=O)N[C@@H](C)CO
InChIInChI=1S/C28H48N2O4Si/c1-9-13-26(28(33)29-24(8)20-31)18-27(32)30(19-25-14-11-10-12-15-25)16-17-34-35(21(2)3,22(4)5)23(6)7/h9-12,14-15,21-24,26,31H,1,13,16-20H2,2-8H3,(H,29,33)/t24-,26-/m0/s1
InChIKeyDDDKFGNUMBRFCN-AHWVRZQESA-N
XLogP5.29
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.79
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-(2-hydroxyethyl)-2-[(3S,6R,8Z)-3-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]acetamide
CID 44201603
(3S,6S,8E,12S)-12-Amino-N-(2-hydroxyethyl)-3-methyl-5,13-dioxo-N-(phenylmethyl)-1-oxa-4-azacyclotridec-8-ene-6-acetamide
CID 25109984
N-benzyl-2-[(3S,6R,8Z)-3-tert-butyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
CID 44201565
N-benzyl-2-[(3S,6S,8Z)-3-tert-butyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
CID 44201596
N-benzyl-N-(2-hydroxyethyl)-2-[(3S,6R,8Z)-3-methyl-5,14-dioxo-1-oxa-4-azacyclotetradec-8-en-6-yl]acetamide
CID 44201767
N-benzyl-N-(2-hydroxyethyl)-2-[(3S,6R,8Z)-3-methyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]acetamide
CID 44201770
N-benzyl-N-(2-hydroxyethyl)-2-[(3R,6S,8Z)-3-methyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]acetamide
CID 44201774
N-benzyl-2-[(3S,6R,8E)-3-tert-butyl-5,13-dioxo-1-oxa-4-azacyclotridec-8-en-6-yl]-N-(2-hydroxyethyl)acetamide
CID 44201783
Bn-Ala-Leu-Lys(Me3)-Ser-NH2
CID 90655622
(E)-N-benzyl-3-methyl-5-triethoxysilylpent-3-enamide
CID 15965604
(S)-2-(2-(Benzyl(2-(triisopropylsilyloxy)ethyl)amino)-2-oxoethyl)pent-4-enoic acid
CID 25109995
(S)-((10S,13S)-10-Allyl-7-benzyl-3,3-diisopropyl-2,13-dimethyl-8,11-dioxo-4-oxa-7,12-diaza-3 silatetradecan-14-yl) 2-(tert-butoxycarbonylamino)hex-5-enoate
CID 25109997

Frequently Asked Questions

What is the IUPAC name of (2S)-N'-benzyl-N-[(2S)-1-hydroxypropan-2-yl]-2-prop-2-enyl-N'-[2-tri(propan-2-yl)silyloxyethyl]butanediamide?
The IUPAC name of (2S)-N'-benzyl-N-[(2S)-1-hydroxypropan-2-yl]-2-prop-2-enyl-N'-[2-tri(propan-2-yl)silyloxyethyl]butanediamide (CID 25109996) is (2S)-N'-benzyl-N-[(2S)-1-hydroxypropan-2-yl]-2-prop-2-enyl-N'-[2-tri(propan-2-yl)silyloxyethyl]butanediamide.
What is the SMILES notation for (2S)-N'-benzyl-N-[(2S)-1-hydroxypropan-2-yl]-2-prop-2-enyl-N'-[2-tri(propan-2-yl)silyloxyethyl]butanediamide?
The canonical SMILES for (2S)-N'-benzyl-N-[(2S)-1-hydroxypropan-2-yl]-2-prop-2-enyl-N'-[2-tri(propan-2-yl)silyloxyethyl]butanediamide is C=CC[C@@H](CC(=O)N(CCO[Si](C(C)C)(C(C)C)C(C)C)Cc1ccccc1)C(=O)N[C@@H](C)CO.
What is the InChIKey of (2S)-N'-benzyl-N-[(2S)-1-hydroxypropan-2-yl]-2-prop-2-enyl-N'-[2-tri(propan-2-yl)silyloxyethyl]butanediamide?
The InChIKey is DDDKFGNUMBRFCN-AHWVRZQESA-N. The full InChI is InChI=1S/C28H48N2O4Si/c1-9-13-26(28(33)29-24(8)20-31)18-27(32)30(19-25-14-11-10-12-15-25)16-17-34-35(21(2)3,22(4)5)23(6)7/h9-12,14-15,21-24,26,31H,1,13,16-20H2,2-8H3,(H,29,33)/t24-,26-/m0/s1.
What are the key properties of (2S)-N'-benzyl-N-[(2S)-1-hydroxypropan-2-yl]-2-prop-2-enyl-N'-[2-tri(propan-2-yl)silyloxyethyl]butanediamide?
(2S)-N'-benzyl-N-[(2S)-1-hydroxypropan-2-yl]-2-prop-2-enyl-N'-[2-tri(propan-2-yl)silyloxyethyl]butanediamide has a molecular weight of 504.79 g/mol, XLogP of 5.29, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N'-benzyl-N-[(2S)-1-hydroxypropan-2-yl]-2-prop-2-enyl-N'-[2-tri(propan-2-yl)silyloxyethyl]butanediamide is sourced from PubChem (CID 25109996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).