tert-butyl N-[(2S)-1-(dibenzylamino)-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate

C30H43N3O5 — CID 24747944

IUPACtert-butyl N-[(2S)-1-(dibenzylamino)-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate
SMILESCC(C)C[C@@H](CO)NC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H43N3O5/c1-22(2)18-25(21-34)31-27(35)17-16-26(32-29(37)38-30(3,4)5)28(36)33(19-23-12-8-6-9-13-23)20-24-14-10-7-11-15-24/h6-15,22,25-26,34H,16-21H2,1-5H3,(H,31,35)(H,32,37)/t25-,26-/m0/s1
InChIKeyUKQHCMMRFAJJAR-UIOOFZCWSA-N
MW525.69 g/mol
LogP4.41
Rot. Bonds13

About tert-butyl N-[(2S)-1-(dibenzylamino)-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate

tert-butyl N-[(2S)-1-(dibenzylamino)-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate (PubChem CID 24747944) has the molecular formula C30H43N3O5 and a molecular weight of 525.69 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(dibenzylamino)-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(dibenzylamino)-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate
PubChem CID24747944
Molecular FormulaC30H43N3O5
Molecular Weight525.69 g/mol
Exact Mass525.32
IUPAC Nametert-butyl N-[(2S)-1-(dibenzylamino)-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate
SMILESCC(C)C[C@@H](CO)NC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C30H43N3O5/c1-22(2)18-25(21-34)31-27(35)17-16-26(32-29(37)38-30(3,4)5)28(36)33(19-23-12-8-6-9-13-23)20-24-14-10-7-11-15-24/h6-15,22,25-26,34H,16-21H2,1-5H3,(H,31,35)(H,32,37)/t25-,26-/m0/s1
InChIKeyUKQHCMMRFAJJAR-UIOOFZCWSA-N
XLogP4.41
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.69
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(dibenzylamino)-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(dibenzylamino)-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate (CID 24747944) is tert-butyl N-[(2S)-1-(dibenzylamino)-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(dibenzylamino)-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(dibenzylamino)-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate is CC(C)C[C@@H](CO)NC(=O)CC[C@H](NC(=O)OC(C)(C)C)C(=O)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-1-(dibenzylamino)-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate?
The InChIKey is UKQHCMMRFAJJAR-UIOOFZCWSA-N. The full InChI is InChI=1S/C30H43N3O5/c1-22(2)18-25(21-34)31-27(35)17-16-26(32-29(37)38-30(3,4)5)28(36)33(19-23-12-8-6-9-13-23)20-24-14-10-7-11-15-24/h6-15,22,25-26,34H,16-21H2,1-5H3,(H,31,35)(H,32,37)/t25-,26-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(dibenzylamino)-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(dibenzylamino)-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate has a molecular weight of 525.69 g/mol, XLogP of 4.41, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(dibenzylamino)-5-[[(2S)-1-hydroxy-4-methylpentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamate is sourced from PubChem (CID 24747944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).