tert-butyl N-[(5S)-8-(tert-butylamino)-4,8-dioxo-5-(3-phenylpropanoylamino)octyl]carbamate

C26H41N3O5 — CID 158606646

IUPACtert-butyl N-[(5S)-8-(tert-butylamino)-4,8-dioxo-5-(3-phenylpropanoylamino)octyl]carbamate
SMILESCC(C)(C)NC(=O)CC[C@H](NC(=O)CCc1ccccc1)C(=O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C26H41N3O5/c1-25(2,3)29-23(32)17-15-20(28-22(31)16-14-19-11-8-7-9-12-19)21(30)13-10-18-27-24(33)34-26(4,5)6/h7-9,11-12,20H,10,13-18H2,1-6H3,(H,27,33)(H,28,31)(H,29,32)/t20-/m0/s1
InChIKeyHWHSMTDPWWXVJK-FQEVSTJZSA-N
MW475.63 g/mol
LogP3.67
Rot. Bonds12

About tert-butyl N-[(5S)-8-(tert-butylamino)-4,8-dioxo-5-(3-phenylpropanoylamino)octyl]carbamate

tert-butyl N-[(5S)-8-(tert-butylamino)-4,8-dioxo-5-(3-phenylpropanoylamino)octyl]carbamate (PubChem CID 158606646) has the molecular formula C26H41N3O5 and a molecular weight of 475.63 g/mol. Its IUPAC name is tert-butyl N-[(5S)-8-(tert-butylamino)-4,8-dioxo-5-(3-phenylpropanoylamino)octyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(5S)-8-(tert-butylamino)-4,8-dioxo-5-(3-phenylpropanoylamino)octyl]carbamate
PubChem CID158606646
Molecular FormulaC26H41N3O5
Molecular Weight475.63 g/mol
Exact Mass475.30
IUPAC Nametert-butyl N-[(5S)-8-(tert-butylamino)-4,8-dioxo-5-(3-phenylpropanoylamino)octyl]carbamate
SMILESCC(C)(C)NC(=O)CC[C@H](NC(=O)CCc1ccccc1)C(=O)CCCNC(=O)OC(C)(C)C
InChIInChI=1S/C26H41N3O5/c1-25(2,3)29-23(32)17-15-20(28-22(31)16-14-19-11-8-7-9-12-19)21(30)13-10-18-27-24(33)34-26(4,5)6/h7-9,11-12,20H,10,13-18H2,1-6H3,(H,27,33)(H,28,31)(H,29,32)/t20-/m0/s1
InChIKeyHWHSMTDPWWXVJK-FQEVSTJZSA-N
XLogP3.67
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.63
LogP ≤ 53.67
H-Bond Donors ≤ 53
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 tert-butyl N-[(5S)-8-(tert-butylamino)-4,8-dioxo-5-(3-phenylpropanoylamino)octyl]carbamate?
The IUPAC name of tert-butyl N-[(5S)-8-(tert-butylamino)-4,8-dioxo-5-(3-phenylpropanoylamino)octyl]carbamate (CID 158606646) is tert-butyl N-[(5S)-8-(tert-butylamino)-4,8-dioxo-5-(3-phenylpropanoylamino)octyl]carbamate.
What is the SMILES notation for tert-butyl N-[(5S)-8-(tert-butylamino)-4,8-dioxo-5-(3-phenylpropanoylamino)octyl]carbamate?
The canonical SMILES for tert-butyl N-[(5S)-8-(tert-butylamino)-4,8-dioxo-5-(3-phenylpropanoylamino)octyl]carbamate is CC(C)(C)NC(=O)CC[C@H](NC(=O)CCc1ccccc1)C(=O)CCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(5S)-8-(tert-butylamino)-4,8-dioxo-5-(3-phenylpropanoylamino)octyl]carbamate?
The InChIKey is HWHSMTDPWWXVJK-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H41N3O5/c1-25(2,3)29-23(32)17-15-20(28-22(31)16-14-19-11-8-7-9-12-19)21(30)13-10-18-27-24(33)34-26(4,5)6/h7-9,11-12,20H,10,13-18H2,1-6H3,(H,27,33)(H,28,31)(H,29,32)/t20-/m0/s1.
What are the key properties of tert-butyl N-[(5S)-8-(tert-butylamino)-4,8-dioxo-5-(3-phenylpropanoylamino)octyl]carbamate?
tert-butyl N-[(5S)-8-(tert-butylamino)-4,8-dioxo-5-(3-phenylpropanoylamino)octyl]carbamate has a molecular weight of 475.63 g/mol, XLogP of 3.67, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(5S)-8-(tert-butylamino)-4,8-dioxo-5-(3-phenylpropanoylamino)octyl]carbamate is sourced from PubChem (CID 158606646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).