tert-butyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(5-formyl-2,4-dimethoxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate

C30H48N4O8 — CID 24787042

IUPACtert-butyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(5-formyl-2,4-dimethoxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1cc(C=O)c(OC)cc1OC)N(C)C(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIInChI=1S/C30H48N4O8/c1-11-18(4)25(28(38)32-21(26(31)36)12-17(2)3)33-27(37)22(34(8)29(39)42-30(5,6)7)14-19-13-20(16-35)24(41-10)15-23(19)40-9/h13,15-18,21-22,25H,11-12,14H2,1-10H3,(H2,31,36)(H,32,38)(H,33,37)/t18-,21-,22-,25-/m0/s1
InChIKeyGZUDHOQXDCLNRD-ZURQEGGNSA-N
MW592.73 g/mol
LogP2.84
Rot. Bonds15

About tert-butyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(5-formyl-2,4-dimethoxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(5-formyl-2,4-dimethoxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 24787042) has the molecular formula C30H48N4O8 and a molecular weight of 592.73 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(5-formyl-2,4-dimethoxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(5-formyl-2,4-dimethoxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate
PubChem CID24787042
Molecular FormulaC30H48N4O8
Molecular Weight592.73 g/mol
Exact Mass592.35
IUPAC Nametert-butyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(5-formyl-2,4-dimethoxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate
SMILESCC[C@H](C)[C@H](NC(=O)[C@H](Cc1cc(C=O)c(OC)cc1OC)N(C)C(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O
InChIInChI=1S/C30H48N4O8/c1-11-18(4)25(28(38)32-21(26(31)36)12-17(2)3)33-27(37)22(34(8)29(39)42-30(5,6)7)14-19-13-20(16-35)24(41-10)15-23(19)40-9/h13,15-18,21-22,25H,11-12,14H2,1-10H3,(H2,31,36)(H,32,38)(H,33,37)/t18-,21-,22-,25-/m0/s1
InChIKeyGZUDHOQXDCLNRD-ZURQEGGNSA-N
XLogP2.84
TPSA166.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.73
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(5-formyl-2,4-dimethoxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(5-formyl-2,4-dimethoxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(5-formyl-2,4-dimethoxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate (CID 24787042) is tert-butyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(5-formyl-2,4-dimethoxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(5-formyl-2,4-dimethoxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(5-formyl-2,4-dimethoxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate is CC[C@H](C)[C@H](NC(=O)[C@H](Cc1cc(C=O)c(OC)cc1OC)N(C)C(=O)OC(C)(C)C)C(=O)N[C@@H](CC(C)C)C(N)=O.
What is the InChIKey of tert-butyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(5-formyl-2,4-dimethoxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate?
The InChIKey is GZUDHOQXDCLNRD-ZURQEGGNSA-N. The full InChI is InChI=1S/C30H48N4O8/c1-11-18(4)25(28(38)32-21(26(31)36)12-17(2)3)33-27(37)22(34(8)29(39)42-30(5,6)7)14-19-13-20(16-35)24(41-10)15-23(19)40-9/h13,15-18,21-22,25H,11-12,14H2,1-10H3,(H2,31,36)(H,32,38)(H,33,37)/t18-,21-,22-,25-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(5-formyl-2,4-dimethoxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate?
tert-butyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(5-formyl-2,4-dimethoxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 592.73 g/mol, XLogP of 2.84, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[(2S,3S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(5-formyl-2,4-dimethoxyphenyl)-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 24787042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).