tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-4-methoxy-3-oxobutyl]carbamate;1-iodo-3-methylbenzene

C28H31IN2O5 — CID 162026978

IUPACtert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-4-methoxy-3-oxobutyl]carbamate;1-iodo-3-methylbenzene
SMILESC#CC#Cc1ccc(C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)COC)cc1.Cc1cccc(I)c1
InChIInChI=1S/C21H24N2O5.C7H7I/c1-6-7-8-15-9-11-16(12-10-15)19(25)23-17(18(24)14-27-5)13-22-20(26)28-21(2,3)4;1-6-3-2-4-7(8)5-6/h1,9-12,17H,13-14H2,2-5H3,(H,22,26)(H,23,25);2-5H,1H3/t17-;/m0./s1
InChIKeyYVMXYTNOJMLCLG-LMOVPXPDSA-N
MW602.47 g/mol
LogP4.11
Rot. Bonds7

About tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-4-methoxy-3-oxobutyl]carbamate;1-iodo-3-methylbenzene

tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-4-methoxy-3-oxobutyl]carbamate;1-iodo-3-methylbenzene (PubChem CID 162026978) has the molecular formula C28H31IN2O5 and a molecular weight of 602.47 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-4-methoxy-3-oxobutyl]carbamate;1-iodo-3-methylbenzene.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-4-methoxy-3-oxobutyl]carbamate;1-iodo-3-methylbenzene
PubChem CID162026978
Molecular FormulaC28H31IN2O5
Molecular Weight602.47 g/mol
Exact Mass602.13
IUPAC Nametert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-4-methoxy-3-oxobutyl]carbamate;1-iodo-3-methylbenzene
SMILESC#CC#Cc1ccc(C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)COC)cc1.Cc1cccc(I)c1
InChIInChI=1S/C21H24N2O5.C7H7I/c1-6-7-8-15-9-11-16(12-10-15)19(25)23-17(18(24)14-27-5)13-22-20(26)28-21(2,3)4;1-6-3-2-4-7(8)5-6/h1,9-12,17H,13-14H2,2-5H3,(H,22,26)(H,23,25);2-5H,1H3/t17-;/m0./s1
InChIKeyYVMXYTNOJMLCLG-LMOVPXPDSA-N
XLogP4.11
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500602.47
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-4-methoxy-3-oxobutyl]carbamate;1-iodo-3-methylbenzene?
The IUPAC name of tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-4-methoxy-3-oxobutyl]carbamate;1-iodo-3-methylbenzene (CID 162026978) is tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-4-methoxy-3-oxobutyl]carbamate;1-iodo-3-methylbenzene.
What is the SMILES notation for tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-4-methoxy-3-oxobutyl]carbamate;1-iodo-3-methylbenzene?
The canonical SMILES for tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-4-methoxy-3-oxobutyl]carbamate;1-iodo-3-methylbenzene is C#CC#Cc1ccc(C(=O)N[C@@H](CNC(=O)OC(C)(C)C)C(=O)COC)cc1.Cc1cccc(I)c1.
What is the InChIKey of tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-4-methoxy-3-oxobutyl]carbamate;1-iodo-3-methylbenzene?
The InChIKey is YVMXYTNOJMLCLG-LMOVPXPDSA-N. The full InChI is InChI=1S/C21H24N2O5.C7H7I/c1-6-7-8-15-9-11-16(12-10-15)19(25)23-17(18(24)14-27-5)13-22-20(26)28-21(2,3)4;1-6-3-2-4-7(8)5-6/h1,9-12,17H,13-14H2,2-5H3,(H,22,26)(H,23,25);2-5H,1H3/t17-;/m0./s1.
What are the key properties of tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-4-methoxy-3-oxobutyl]carbamate;1-iodo-3-methylbenzene?
tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-4-methoxy-3-oxobutyl]carbamate;1-iodo-3-methylbenzene has a molecular weight of 602.47 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-[(4-buta-1,3-diynylbenzoyl)amino]-4-methoxy-3-oxobutyl]carbamate;1-iodo-3-methylbenzene is sourced from PubChem (CID 162026978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).