tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2,3-dimethylpentanoyl]amino]hex-3-enyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

C24H45N3O4 — CID 121445125

IUPACtert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2,3-dimethylpentanoyl]amino]hex-3-enyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCC(C)[C@H](C)C(=O)NCC/C=C\CCNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)CC
InChIInChI=1S/C24H45N3O4/c1-9-17(3)19(5)21(28)25-15-13-11-12-14-16-26-22(29)20(18(4)10-2)27-23(30)31-24(6,7)8/h11-12,17-20H,9-10,13-16H2,1-8H3,(H,25,28)(H,26,29)(H,27,30)/b12-11-/t17?,18?,19-,20-/m0/s1
InChIKeyOJSVZGGSJJQQHN-GMNYVKFESA-N
MW439.64 g/mol
LogP4.18
Rot. Bonds13

About tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2,3-dimethylpentanoyl]amino]hex-3-enyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2,3-dimethylpentanoyl]amino]hex-3-enyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 121445125) has the molecular formula C24H45N3O4 and a molecular weight of 439.64 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2,3-dimethylpentanoyl]amino]hex-3-enyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2,3-dimethylpentanoyl]amino]hex-3-enyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID121445125
Molecular FormulaC24H45N3O4
Molecular Weight439.64 g/mol
Exact Mass439.34
IUPAC Nametert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2,3-dimethylpentanoyl]amino]hex-3-enyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCCC(C)[C@H](C)C(=O)NCC/C=C\CCNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)CC
InChIInChI=1S/C24H45N3O4/c1-9-17(3)19(5)21(28)25-15-13-11-12-14-16-26-22(29)20(18(4)10-2)27-23(30)31-24(6,7)8/h11-12,17-20H,9-10,13-16H2,1-8H3,(H,25,28)(H,26,29)(H,27,30)/b12-11-/t17?,18?,19-,20-/m0/s1
InChIKeyOJSVZGGSJJQQHN-GMNYVKFESA-N
XLogP4.18
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.64
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2,3-dimethylpentanoyl]amino]hex-3-enyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2,3-dimethylpentanoyl]amino]hex-3-enyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate (CID 121445125) is tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2,3-dimethylpentanoyl]amino]hex-3-enyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2,3-dimethylpentanoyl]amino]hex-3-enyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2,3-dimethylpentanoyl]amino]hex-3-enyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is CCC(C)[C@H](C)C(=O)NCC/C=C\CCNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)CC.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2,3-dimethylpentanoyl]amino]hex-3-enyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is OJSVZGGSJJQQHN-GMNYVKFESA-N. The full InChI is InChI=1S/C24H45N3O4/c1-9-17(3)19(5)21(28)25-15-13-11-12-14-16-26-22(29)20(18(4)10-2)27-23(30)31-24(6,7)8/h11-12,17-20H,9-10,13-16H2,1-8H3,(H,25,28)(H,26,29)(H,27,30)/b12-11-/t17?,18?,19-,20-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2,3-dimethylpentanoyl]amino]hex-3-enyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2,3-dimethylpentanoyl]amino]hex-3-enyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 439.64 g/mol, XLogP of 4.18, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2,3-dimethylpentanoyl]amino]hex-3-enyl]amino]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 121445125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).