tert-butyl N-[(2S)-1-[[1-(butylamino)-3-[4-(2-cyclobutylidene-2-hydroxyethoxy)-3-(3-cyclopropylidene-2-hydroxy-4-oxocyclobuten-1-yl)phenyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C40H49N3O8 — CID 142016480

IUPACtert-butyl N-[(2S)-1-[[1-(butylamino)-3-[4-(2-cyclobutylidene-2-hydroxyethoxy)-3-(3-cyclopropylidene-2-hydroxy-4-oxocyclobuten-1-yl)phenyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCCCNC(=O)C(Cc1ccc(OCC(O)=C2CCC2)c(C2=C(O)C(=C3CC3)C2=O)c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C40H49N3O8/c1-5-6-19-41-37(47)29(42-38(48)30(21-24-11-8-7-9-12-24)43-39(49)51-40(2,3)4)22-25-15-18-32(50-23-31(44)26-13-10-14-26)28(20-25)34-35(45)33(36(34)46)27-16-17-27/h7-9,11-12,15,18,20,29-30,44-45H,5-6,10,13-14,16-17,19,21-23H2,1-4H3,(H,41,47)(H,42,48)(H,43,49)/t29?,30-/m0/s1
InChIKeyAKUCMANDDKYBHF-ZSXSBBPPSA-N
MW699.85 g/mol
LogP6.08
Rot. Bonds15

About tert-butyl N-[(2S)-1-[[1-(butylamino)-3-[4-(2-cyclobutylidene-2-hydroxyethoxy)-3-(3-cyclopropylidene-2-hydroxy-4-oxocyclobuten-1-yl)phenyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2S)-1-[[1-(butylamino)-3-[4-(2-cyclobutylidene-2-hydroxyethoxy)-3-(3-cyclopropylidene-2-hydroxy-4-oxocyclobuten-1-yl)phenyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 142016480) has the molecular formula C40H49N3O8 and a molecular weight of 699.85 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[1-(butylamino)-3-[4-(2-cyclobutylidene-2-hydroxyethoxy)-3-(3-cyclopropylidene-2-hydroxy-4-oxocyclobuten-1-yl)phenyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[[1-(butylamino)-3-[4-(2-cyclobutylidene-2-hydroxyethoxy)-3-(3-cyclopropylidene-2-hydroxy-4-oxocyclobuten-1-yl)phenyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID142016480
Molecular FormulaC40H49N3O8
Molecular Weight699.85 g/mol
Exact Mass699.35
IUPAC Nametert-butyl N-[(2S)-1-[[1-(butylamino)-3-[4-(2-cyclobutylidene-2-hydroxyethoxy)-3-(3-cyclopropylidene-2-hydroxy-4-oxocyclobuten-1-yl)phenyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCCCCNC(=O)C(Cc1ccc(OCC(O)=C2CCC2)c(C2=C(O)C(=C3CC3)C2=O)c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C40H49N3O8/c1-5-6-19-41-37(47)29(42-38(48)30(21-24-11-8-7-9-12-24)43-39(49)51-40(2,3)4)22-25-15-18-32(50-23-31(44)26-13-10-14-26)28(20-25)34-35(45)33(36(34)46)27-16-17-27/h7-9,11-12,15,18,20,29-30,44-45H,5-6,10,13-14,16-17,19,21-23H2,1-4H3,(H,41,47)(H,42,48)(H,43,49)/t29?,30-/m0/s1
InChIKeyAKUCMANDDKYBHF-ZSXSBBPPSA-N
XLogP6.08
TPSA163.29 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.85
LogP ≤ 56.08
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]-2-(3-oxo-1,2-oxazol-5-yl)phenoxy]acetic acid
CID 18476904
methyl 2-[2-(3,4-dioxo-2-propan-2-yloxycyclobuten-1-yl)-4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]acetate
CID 59897184
2-[4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 11814026
2-[4-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
CID 18476946
tert-butyl N-[(2S)-1-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butylamino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10918947
tert-butyl N-[2-oxo-2-[[(2S)-1-oxo-1-(pentylamino)-3-phenylpropan-2-yl]amino]ethyl]carbamate
CID 71407834
2-(carboxymethoxy)-5-[3-[methyl(pentyl)amino]-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopropyl]benzoic acid
CID 18476987
diethyl 2-[4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioate
CID 11050595
tert-butyl N-[(2S)-1-oxo-3-(5-oxo-2,3-dihydro-1,4-benzodioxepin-7-yl)-1-(pentylamino)propan-2-yl]carbamate
CID 11732555
disodium;2-(carboxymethoxy)-5-[(2S)-3-(5-hydroxypentylamino)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]-3-oxopropyl]benzoic acid;hydride
CID 173270428
tert-butyl N-[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 69027551
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]butanoic acid
CID 3819814

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[1-(butylamino)-3-[4-(2-cyclobutylidene-2-hydroxyethoxy)-3-(3-cyclopropylidene-2-hydroxy-4-oxocyclobuten-1-yl)phenyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[[1-(butylamino)-3-[4-(2-cyclobutylidene-2-hydroxyethoxy)-3-(3-cyclopropylidene-2-hydroxy-4-oxocyclobuten-1-yl)phenyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 142016480) is tert-butyl N-[(2S)-1-[[1-(butylamino)-3-[4-(2-cyclobutylidene-2-hydroxyethoxy)-3-(3-cyclopropylidene-2-hydroxy-4-oxocyclobuten-1-yl)phenyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[[1-(butylamino)-3-[4-(2-cyclobutylidene-2-hydroxyethoxy)-3-(3-cyclopropylidene-2-hydroxy-4-oxocyclobuten-1-yl)phenyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[[1-(butylamino)-3-[4-(2-cyclobutylidene-2-hydroxyethoxy)-3-(3-cyclopropylidene-2-hydroxy-4-oxocyclobuten-1-yl)phenyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCCCNC(=O)C(Cc1ccc(OCC(O)=C2CCC2)c(C2=C(O)C(=C3CC3)C2=O)c1)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-[[1-(butylamino)-3-[4-(2-cyclobutylidene-2-hydroxyethoxy)-3-(3-cyclopropylidene-2-hydroxy-4-oxocyclobuten-1-yl)phenyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is AKUCMANDDKYBHF-ZSXSBBPPSA-N. The full InChI is InChI=1S/C40H49N3O8/c1-5-6-19-41-37(47)29(42-38(48)30(21-24-11-8-7-9-12-24)43-39(49)51-40(2,3)4)22-25-15-18-32(50-23-31(44)26-13-10-14-26)28(20-25)34-35(45)33(36(34)46)27-16-17-27/h7-9,11-12,15,18,20,29-30,44-45H,5-6,10,13-14,16-17,19,21-23H2,1-4H3,(H,41,47)(H,42,48)(H,43,49)/t29?,30-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[[1-(butylamino)-3-[4-(2-cyclobutylidene-2-hydroxyethoxy)-3-(3-cyclopropylidene-2-hydroxy-4-oxocyclobuten-1-yl)phenyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[[1-(butylamino)-3-[4-(2-cyclobutylidene-2-hydroxyethoxy)-3-(3-cyclopropylidene-2-hydroxy-4-oxocyclobuten-1-yl)phenyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 699.85 g/mol, XLogP of 6.08, 15 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[[1-(butylamino)-3-[4-(2-cyclobutylidene-2-hydroxyethoxy)-3-(3-cyclopropylidene-2-hydroxy-4-oxocyclobuten-1-yl)phenyl]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 142016480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).