furan-2-yl 4-(hexanoylamino)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-[[1-(morpholine-4-carbonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxo-4-[(2-phenylphenyl)methyl]pentanoate

C48H59N5O10 — CID 67718946

IUPACfuran-2-yl 4-(hexanoylamino)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-[[1-(morpholine-4-carbonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxo-4-[(2-phenylphenyl)methyl]pentanoate
SMILESCCCCCC(=O)NC(Cc1ccccc1-c1ccccc1)(C(=O)NC(Cc1ccccc1)C(=O)NC(=O)N1CCOCC1)C(CNC(=O)OC(C)(C)C)CC(=O)Oc1ccco1
InChIInChI=1S/C48H59N5O10/c1-5-6-9-23-40(54)52-48(32-36-21-14-15-22-38(36)35-19-12-8-13-20-35,37(33-49-46(59)63-47(2,3)4)31-41(55)62-42-24-16-27-61-42)44(57)50-39(30-34-17-10-7-11-18-34)43(56)51-45(58)53-25-28-60-29-26-53/h7-8,10-22,24,27,37,39H,5-6,9,23,25-26,28-33H2,1-4H3,(H,49,59)(H,50,57)(H,52,54)(H,51,56,58)
InChIKeyGHWZPANWSPRLDH-UHFFFAOYSA-N
MW866.03 g/mol
LogP6.36
Rot. Bonds19

About furan-2-yl 4-(hexanoylamino)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-[[1-(morpholine-4-carbonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxo-4-[(2-phenylphenyl)methyl]pentanoate

furan-2-yl 4-(hexanoylamino)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-[[1-(morpholine-4-carbonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxo-4-[(2-phenylphenyl)methyl]pentanoate (PubChem CID 67718946) has the molecular formula C48H59N5O10 and a molecular weight of 866.03 g/mol. Its IUPAC name is furan-2-yl 4-(hexanoylamino)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-[[1-(morpholine-4-carbonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxo-4-[(2-phenylphenyl)methyl]pentanoate.

Molecular Properties

Compound Namefuran-2-yl 4-(hexanoylamino)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-[[1-(morpholine-4-carbonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxo-4-[(2-phenylphenyl)methyl]pentanoate
PubChem CID67718946
Molecular FormulaC48H59N5O10
Molecular Weight866.03 g/mol
Exact Mass865.43
IUPAC Namefuran-2-yl 4-(hexanoylamino)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-[[1-(morpholine-4-carbonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxo-4-[(2-phenylphenyl)methyl]pentanoate
SMILESCCCCCC(=O)NC(Cc1ccccc1-c1ccccc1)(C(=O)NC(Cc1ccccc1)C(=O)NC(=O)N1CCOCC1)C(CNC(=O)OC(C)(C)C)CC(=O)Oc1ccco1
InChIInChI=1S/C48H59N5O10/c1-5-6-9-23-40(54)52-48(32-36-21-14-15-22-38(36)35-19-12-8-13-20-35,37(33-49-46(59)63-47(2,3)4)31-41(55)62-42-24-16-27-61-42)44(57)50-39(30-34-17-10-7-11-18-34)43(56)51-45(58)53-25-28-60-29-26-53/h7-8,10-22,24,27,37,39H,5-6,9,23,25-26,28-33H2,1-4H3,(H,49,59)(H,50,57)(H,52,54)(H,51,56,58)
InChIKeyGHWZPANWSPRLDH-UHFFFAOYSA-N
XLogP6.36
TPSA194.61 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.03
LogP ≤ 56.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

[3-(hexanoylamino)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-[[1-(morpholine-4-carbonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl] 3-(1H-imidazol-5-yl)propanoate
CID 67718798
tert-butyl N-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-(hexanoylamino)-4-[[4-methyl-1-(morpholine-4-carbonylamino)-1-oxopentan-2-yl]amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl]carbamate
CID 67718962
2-[[2-(hexanoylamino)-3-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-phenylpropanoic acid
CID 67480768
N-[2-[[(2S)-2-[hexanoyl(hydroxy)amino]-3-methyl-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide
CID 87064775
tert-butyl N-[1-(2-morpholin-4-ylethylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 72811822
methyl 2-[[(2R)-2-(hexanoylamino)-3-(hydroxymethyl)-4-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-2-[(2-phenylphenyl)methyl]butanoyl]amino]-3-methylbutanoate
CID 70056230
tert-butyl N-[2-oxo-2-[[(2S)-1-oxo-1-(pentylamino)-3-phenylpropan-2-yl]amino]ethyl]carbamate
CID 71407834
N-[(2S)-2-[[2-[[(2R)-2-benzylhexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]morpholine-4-carboxamide
CID 70115932
benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-[[(3R)-3-(hexanoylamino)-2-(hydroxymethyl)-4-[(1-hydroxy-3-methylbutan-2-yl)amino]-4-oxo-3-[(2-phenylphenyl)methyl]butyl]amino]-1-oxopropan-2-yl]carbamate
CID 70057598
tert-butyl N-[(2S)-3-oxo-1-phenyloctan-2-yl]carbamate
CID 15858562
ethyl 4,4-dimethyl-3-[[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]methyl]pentanoate
CID 546327
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

Frequently Asked Questions

What is the IUPAC name of furan-2-yl 4-(hexanoylamino)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-[[1-(morpholine-4-carbonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxo-4-[(2-phenylphenyl)methyl]pentanoate?
The IUPAC name of furan-2-yl 4-(hexanoylamino)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-[[1-(morpholine-4-carbonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxo-4-[(2-phenylphenyl)methyl]pentanoate (CID 67718946) is furan-2-yl 4-(hexanoylamino)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-[[1-(morpholine-4-carbonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxo-4-[(2-phenylphenyl)methyl]pentanoate.
What is the SMILES notation for furan-2-yl 4-(hexanoylamino)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-[[1-(morpholine-4-carbonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxo-4-[(2-phenylphenyl)methyl]pentanoate?
The canonical SMILES for furan-2-yl 4-(hexanoylamino)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-[[1-(morpholine-4-carbonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxo-4-[(2-phenylphenyl)methyl]pentanoate is CCCCCC(=O)NC(Cc1ccccc1-c1ccccc1)(C(=O)NC(Cc1ccccc1)C(=O)NC(=O)N1CCOCC1)C(CNC(=O)OC(C)(C)C)CC(=O)Oc1ccco1.
What is the InChIKey of furan-2-yl 4-(hexanoylamino)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-[[1-(morpholine-4-carbonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxo-4-[(2-phenylphenyl)methyl]pentanoate?
The InChIKey is GHWZPANWSPRLDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H59N5O10/c1-5-6-9-23-40(54)52-48(32-36-21-14-15-22-38(36)35-19-12-8-13-20-35,37(33-49-46(59)63-47(2,3)4)31-41(55)62-42-24-16-27-61-42)44(57)50-39(30-34-17-10-7-11-18-34)43(56)51-45(58)53-25-28-60-29-26-53/h7-8,10-22,24,27,37,39H,5-6,9,23,25-26,28-33H2,1-4H3,(H,49,59)(H,50,57)(H,52,54)(H,51,56,58).
What are the key properties of furan-2-yl 4-(hexanoylamino)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-[[1-(morpholine-4-carbonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxo-4-[(2-phenylphenyl)methyl]pentanoate?
furan-2-yl 4-(hexanoylamino)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-[[1-(morpholine-4-carbonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxo-4-[(2-phenylphenyl)methyl]pentanoate has a molecular weight of 866.03 g/mol, XLogP of 6.36, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for furan-2-yl 4-(hexanoylamino)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-[[1-(morpholine-4-carbonylamino)-1-oxo-3-phenylpropan-2-yl]amino]-5-oxo-4-[(2-phenylphenyl)methyl]pentanoate is sourced from PubChem (CID 67718946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).