tert-butyl N-[2-[[[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]carbamoylamino]ethyl]carbamate

C29H40N8O10 — CID 171818350

IUPACtert-butyl N-[2-[[[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]carbamoylamino]ethyl]carbamate
SMILESC[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)NNC(=O)NCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H40N8O10/c1-17(32-21(38)12-15-37-22(39)10-11-23(37)40)24(41)33-18(2)25(42)34-20-8-6-19(7-9-20)16-46-28(45)36-35-26(43)30-13-14-31-27(44)47-29(3,4)5/h6-11,17-18H,12-16H2,1-5H3,(H,31,44)(H,32,38)(H,33,41)(H,34,42)(H,36,45)(H2,30,35,43)/t17-,18-/m0/s1
InChIKeyZYQJFWHKWZWILG-ROUUACIJSA-N
MW660.69 g/mol
LogP-0.09
Rot. Bonds13

About tert-butyl N-[2-[[[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]carbamoylamino]ethyl]carbamate

tert-butyl N-[2-[[[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]carbamoylamino]ethyl]carbamate (PubChem CID 171818350) has the molecular formula C29H40N8O10 and a molecular weight of 660.69 g/mol. Its IUPAC name is tert-butyl N-[2-[[[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]carbamoylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]carbamoylamino]ethyl]carbamate
PubChem CID171818350
Molecular FormulaC29H40N8O10
Molecular Weight660.69 g/mol
Exact Mass660.29
IUPAC Nametert-butyl N-[2-[[[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]carbamoylamino]ethyl]carbamate
SMILESC[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)NNC(=O)NCCNC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H40N8O10/c1-17(32-21(38)12-15-37-22(39)10-11-23(37)40)24(41)33-18(2)25(42)34-20-8-6-19(7-9-20)16-46-28(45)36-35-26(43)30-13-14-31-27(44)47-29(3,4)5/h6-11,17-18H,12-16H2,1-5H3,(H,31,44)(H,32,38)(H,33,41)(H,34,42)(H,36,45)(H2,30,35,43)/t17-,18-/m0/s1
InChIKeyZYQJFWHKWZWILG-ROUUACIJSA-N
XLogP-0.09
TPSA242.47 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.69
LogP ≤ 5-0.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze tert-butyl N-[2-[[[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]carbamoylamino]ethyl]carbamate with MolForge

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Related Compounds

[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
CID 129177822
[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methyl 2,2-dimethylbutanoate
CID 138640882
[4-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]propanoylamino]phenyl]methyl 2,2-dimethylpropanoate;molecular hydrogen
CID 162430901
(4S)-5-[4-(acetyloxymethyl)anilino]-4-[[(2S)-2-[[(2R)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoic acid
CID 175618127
N-[1-[[1-[4-(3,3-dimethylbut-1-en-2-yloxymethyl)anilino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 156868975
N-[(2S)-1-[[(2S)-1-[4-(chloromethyl)anilino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-6-(2,5-dioxopyrrol-1-yl)hexanamide
CID 166794332
tert-butyl N-[2-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate
CID 134511153
tert-butyl N-[2-[[1-(4-ethylanilino)-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 176555922
(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methyl-N-[(2S)-1-oxo-1-(4-propylanilino)propan-2-yl]butanamide
CID 170261779
[4-[[(2S)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-phenylpropanoyl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]phenyl]methyl carbonochloridate
CID 155207280
[4-[[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]acetyl]amino]phenyl]methyl acetate;ethane
CID 178109922
[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl 2-[(2S)-4-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazolidine-3-carboxylate
CID 131977435

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]carbamoylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]carbamoylamino]ethyl]carbamate (CID 171818350) is tert-butyl N-[2-[[[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]carbamoylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]carbamoylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]carbamoylamino]ethyl]carbamate is C[C@H](NC(=O)CCN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(COC(=O)NNC(=O)NCCNC(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl N-[2-[[[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]carbamoylamino]ethyl]carbamate?
The InChIKey is ZYQJFWHKWZWILG-ROUUACIJSA-N. The full InChI is InChI=1S/C29H40N8O10/c1-17(32-21(38)12-15-37-22(39)10-11-23(37)40)24(41)33-18(2)25(42)34-20-8-6-19(7-9-20)16-46-28(45)36-35-26(43)30-13-14-31-27(44)47-29(3,4)5/h6-11,17-18H,12-16H2,1-5H3,(H,31,44)(H,32,38)(H,33,41)(H,34,42)(H,36,45)(H2,30,35,43)/t17-,18-/m0/s1.
What are the key properties of tert-butyl N-[2-[[[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]carbamoylamino]ethyl]carbamate?
tert-butyl N-[2-[[[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]carbamoylamino]ethyl]carbamate has a molecular weight of 660.69 g/mol, XLogP of -0.09, 13 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[[4-[[(2S)-2-[[(2S)-2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoyl]amino]propanoyl]amino]phenyl]methoxycarbonylamino]carbamoylamino]ethyl]carbamate is sourced from PubChem (CID 171818350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).