CID 59866814

C43H67ClN5O13 — CID 59866814

IUPAC—
SMILESCOC(=O)C(CCCC[NH])NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@@H](CCCCNC(=O)C1OC(C)(C)OC1C1OC(C)(C)OC1C(=O)Cl)NC(=O)OC(C)(C)C
InChIInChI=1S/C43H67ClN5O13/c1-40(2,3)57-26-20-18-25(19-21-26)24-29(36(52)47-28(38(54)56-11)17-12-14-22-45)48-35(51)27(49-39(55)62-41(4,5)6)16-13-15-23-46-37(53)33-31(59-43(9,10)61-33)30-32(34(44)50)60-42(7,8)58-30/h18-21,27-33,45H,12-17,22-24H2,1-11H3,(H,46,53)(H,47,52)(H,48,51)(H,49,55)/t27-,28?,29+,30?,31?,32?,33?/m1/s1
InChIKeyCOUVBPUDCZBIHX-XSJYLYLTSA-N
MW897.48 g/mol
LogP3.99
Rot. Bonds21

About CID 59866814

CID 59866814 (PubChem CID 59866814) has the molecular formula C43H67ClN5O13 and a molecular weight of 897.48 g/mol.

Molecular Properties

Compound NameCID 59866814
PubChem CID59866814
Molecular FormulaC43H67ClN5O13
Molecular Weight897.48 g/mol
Exact Mass896.44
IUPAC Name—
SMILESCOC(=O)C(CCCC[NH])NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@@H](CCCCNC(=O)C1OC(C)(C)OC1C1OC(C)(C)OC1C(=O)Cl)NC(=O)OC(C)(C)C
InChIInChI=1S/C43H67ClN5O13/c1-40(2,3)57-26-20-18-25(19-21-26)24-29(36(52)47-28(38(54)56-11)17-12-14-22-45)48-35(51)27(49-39(55)62-41(4,5)6)16-13-15-23-46-37(53)33-31(59-43(9,10)61-33)30-32(34(44)50)60-42(7,8)58-30/h18-21,27-33,45H,12-17,22-24H2,1-11H3,(H,46,53)(H,47,52)(H,48,51)(H,49,55)/t27-,28?,29+,30?,31?,32?,33?/m1/s1
InChIKeyCOUVBPUDCZBIHX-XSJYLYLTSA-N
XLogP3.99
TPSA238.95 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds21
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.48
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

5-[5-[[(5S)-6-[[1-[[(2S)-6-amino-1-methoxy-1-oxohexan-2-yl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-1-oxopropan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxohexyl]carbamoyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolane-4-carboxylic acid
CID 71047042
methyl 2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]heptanoate
CID 91156826
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoate
CID 100984340
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303
tert-butyl (2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoyl]amino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]-3-phenylpropanoyl]amino]pentanoate
CID 13178799
methyl (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]hexanoate
CID 101379021
methyl 2-[[5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate
CID 69398795
2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanoyl]amino]propanoate
CID 53449531
methyl (2S)-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoate
CID 11136146
benzyl 2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175137065
methyl (2S)-3-[4-[(4-chlorophenyl)methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68666555
methyl (2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-nitrophenyl)propanoyl]amino]-3-(4-nitrophenyl)propanoate
CID 14365062

Frequently Asked Questions

What is the IUPAC name of CID 59866814?
The IUPAC name of CID 59866814 (CID 59866814) is not available.
What is the SMILES notation for CID 59866814?
The canonical SMILES for CID 59866814 is COC(=O)C(CCCC[NH])NC(=O)[C@H](Cc1ccc(OC(C)(C)C)cc1)NC(=O)[C@@H](CCCCNC(=O)C1OC(C)(C)OC1C1OC(C)(C)OC1C(=O)Cl)NC(=O)OC(C)(C)C.
What is the InChIKey of CID 59866814?
The InChIKey is COUVBPUDCZBIHX-XSJYLYLTSA-N. The full InChI is InChI=1S/C43H67ClN5O13/c1-40(2,3)57-26-20-18-25(19-21-26)24-29(36(52)47-28(38(54)56-11)17-12-14-22-45)48-35(51)27(49-39(55)62-41(4,5)6)16-13-15-23-46-37(53)33-31(59-43(9,10)61-33)30-32(34(44)50)60-42(7,8)58-30/h18-21,27-33,45H,12-17,22-24H2,1-11H3,(H,46,53)(H,47,52)(H,48,51)(H,49,55)/t27-,28?,29+,30?,31?,32?,33?/m1/s1.
What are the key properties of CID 59866814?
CID 59866814 has a molecular weight of 897.48 g/mol, XLogP of 3.99, 21 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59866814 is sourced from PubChem (CID 59866814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).