[(2S)-2-[[(2S)-2-[2-[benzyl-[2-tri(propan-2-yl)silyloxyethyl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate

C39H65N3O7Si — CID 25109997

IUPAC[(2S)-2-[[(2S)-2-[2-[benzyl-[2-tri(propan-2-yl)silyloxyethyl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
SMILESC=CCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC[C@H](C)NC(=O)[C@@H](CC=C)CC(=O)N(CCO[Si](C(C)C)(C(C)C)C(C)C)Cc1ccccc1
InChIInChI=1S/C39H65N3O7Si/c1-13-15-22-34(41-38(46)49-39(10,11)12)37(45)47-27-31(9)40-36(44)33(19-14-2)25-35(43)42(26-32-20-17-16-18-21-32)23-24-48-50(28(3)4,29(5)6)30(7)8/h13-14,16-18,20-21,28-31,33-34H,1-2,15,19,22-27H2,3-12H3,(H,40,44)(H,41,46)/t31-,33-,34-/m0/s1
InChIKeyLIRDICYUFCBELM-XLDNGHKCSA-N
MW716.05 g/mol
LogP7.70
Rot. Bonds22

About [(2S)-2-[[(2S)-2-[2-[benzyl-[2-tri(propan-2-yl)silyloxyethyl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate

[(2S)-2-[[(2S)-2-[2-[benzyl-[2-tri(propan-2-yl)silyloxyethyl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate (PubChem CID 25109997) has the molecular formula C39H65N3O7Si and a molecular weight of 716.05 g/mol. Its IUPAC name is [(2S)-2-[[(2S)-2-[2-[benzyl-[2-tri(propan-2-yl)silyloxyethyl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate.

Molecular Properties

Compound Name[(2S)-2-[[(2S)-2-[2-[benzyl-[2-tri(propan-2-yl)silyloxyethyl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
PubChem CID25109997
Molecular FormulaC39H65N3O7Si
Molecular Weight716.05 g/mol
Exact Mass715.46
IUPAC Name[(2S)-2-[[(2S)-2-[2-[benzyl-[2-tri(propan-2-yl)silyloxyethyl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
SMILESC=CCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC[C@H](C)NC(=O)[C@@H](CC=C)CC(=O)N(CCO[Si](C(C)C)(C(C)C)C(C)C)Cc1ccccc1
InChIInChI=1S/C39H65N3O7Si/c1-13-15-22-34(41-38(46)49-39(10,11)12)37(45)47-27-31(9)40-36(44)33(19-14-2)25-35(43)42(26-32-20-17-16-18-21-32)23-24-48-50(28(3)4,29(5)6)30(7)8/h13-14,16-18,20-21,28-31,33-34H,1-2,15,19,22-27H2,3-12H3,(H,40,44)(H,41,46)/t31-,33-,34-/m0/s1
InChIKeyLIRDICYUFCBELM-XLDNGHKCSA-N
XLogP7.70
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.05
LogP ≤ 57.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S)-2-[[(2S)-2-[2-[benzyl-[2-tri(propan-2-yl)silyloxyethyl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate with MolForge

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Launch Full Analysis

Related Compounds

(S)-hexyl 5-(2-(1-benzylpiperidin-4-yl)ethylamino)-2-(tert-butoxycarbonylamino)-5-oxopentanoate
CID 44550606
1-O-[2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]ethyl] 4-O-tert-butyl (2S)-2-prop-2-enylbutanedioate
CID 44201513
tert-butyl 2-[(6R,8Z,11R)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetate
CID 44201705
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
tert-butyl 2-[(3S,6S,8Z,11R)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-3-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetate
CID 44201746
tert-butyl 2-[(3R,6R,8Z,11S)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-3-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetate
CID 44201973
tert-butyl 2-[(3S,6R,8Z,11S)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-3-methyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetate
CID 44201974
(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
1-O-[(2S)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]-3,3-dimethylbutyl] 4-O-tert-butyl (2S)-2-prop-2-enylbutanedioate
CID 44201474
1-O-[(2R)-2-[[(2R)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] 4-O-tert-butyl (2S)-2-prop-2-enylbutanedioate
CID 44201533
1-O-[(2S)-2-[[(2S)-2-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] 4-O-tert-butyl (2S)-2-prop-2-enylbutanedioate
CID 44201544
tert-butyl 2-[(3R,6S,8Z,11R)-6-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-3-tert-butyl-5,12-dioxo-1-oxa-4-azacyclododec-8-en-11-yl]acetate
CID 44201637

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(2S)-2-[2-[benzyl-[2-tri(propan-2-yl)silyloxyethyl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
The IUPAC name of [(2S)-2-[[(2S)-2-[2-[benzyl-[2-tri(propan-2-yl)silyloxyethyl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate (CID 25109997) is [(2S)-2-[[(2S)-2-[2-[benzyl-[2-tri(propan-2-yl)silyloxyethyl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate.
What is the SMILES notation for [(2S)-2-[[(2S)-2-[2-[benzyl-[2-tri(propan-2-yl)silyloxyethyl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
The canonical SMILES for [(2S)-2-[[(2S)-2-[2-[benzyl-[2-tri(propan-2-yl)silyloxyethyl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate is C=CCC[C@H](NC(=O)OC(C)(C)C)C(=O)OC[C@H](C)NC(=O)[C@@H](CC=C)CC(=O)N(CCO[Si](C(C)C)(C(C)C)C(C)C)Cc1ccccc1.
What is the InChIKey of [(2S)-2-[[(2S)-2-[2-[benzyl-[2-tri(propan-2-yl)silyloxyethyl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
The InChIKey is LIRDICYUFCBELM-XLDNGHKCSA-N. The full InChI is InChI=1S/C39H65N3O7Si/c1-13-15-22-34(41-38(46)49-39(10,11)12)37(45)47-27-31(9)40-36(44)33(19-14-2)25-35(43)42(26-32-20-17-16-18-21-32)23-24-48-50(28(3)4,29(5)6)30(7)8/h13-14,16-18,20-21,28-31,33-34H,1-2,15,19,22-27H2,3-12H3,(H,40,44)(H,41,46)/t31-,33-,34-/m0/s1.
What are the key properties of [(2S)-2-[[(2S)-2-[2-[benzyl-[2-tri(propan-2-yl)silyloxyethyl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate?
[(2S)-2-[[(2S)-2-[2-[benzyl-[2-tri(propan-2-yl)silyloxyethyl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate has a molecular weight of 716.05 g/mol, XLogP of 7.70, 22 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(2S)-2-[2-[benzyl-[2-tri(propan-2-yl)silyloxyethyl]amino]-2-oxoethyl]pent-4-enoyl]amino]propyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate is sourced from PubChem (CID 25109997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).