methyl (2S)-2-[[(2S)-3-(12,15,18,25,28,31-hexaoxahexacyclo[30.8.0.02,11.03,8.019,24.035,40]tetraconta-1(32),2(11),3,5,7,9,19(24),20,22,33,35,37,39-tridecaen-21-yl)-2-methyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate

C56H62N4O13 — CID 24824303

IUPACmethyl (2S)-2-[[(2S)-3-(12,15,18,25,28,31-hexaoxahexacyclo[30.8.0.02,11.03,8.019,24.035,40]tetraconta-1(32),2(11),3,5,7,9,19(24),20,22,33,35,37,39-tridecaen-21-yl)-2-methyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@](C)(Cc1ccc2c(c1)OCCOCCOc1ccc3ccccc3c1-c1c(ccc3ccccc13)OCCOCCO2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C56H62N4O13/c1-36(59-55(65)73-35-39-13-7-6-8-14-39)51(61)57-37(2)52(62)60-56(4,54(64)58-38(3)53(63)66-5)34-40-19-22-45-48(33-40)72-32-28-68-27-31-71-47-24-21-42-16-10-12-18-44(42)50(47)49-43-17-11-9-15-41(43)20-23-46(49)70-30-26-67-25-29-69-45/h6-24,33,36-38H,25-32,34-35H2,1-5H3,(H,57,61)(H,58,64)(H,59,65)(H,60,62)/t36-,37-,38-,56-/m0/s1
InChIKeyFRGTUQXLZWLZMI-BDUVBSAKSA-N
MW999.13 g/mol
LogP6.84
Rot. Bonds12

About methyl (2S)-2-[[(2S)-3-(12,15,18,25,28,31-hexaoxahexacyclo[30.8.0.02,11.03,8.019,24.035,40]tetraconta-1(32),2(11),3,5,7,9,19(24),20,22,33,35,37,39-tridecaen-21-yl)-2-methyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate

methyl (2S)-2-[[(2S)-3-(12,15,18,25,28,31-hexaoxahexacyclo[30.8.0.02,11.03,8.019,24.035,40]tetraconta-1(32),2(11),3,5,7,9,19(24),20,22,33,35,37,39-tridecaen-21-yl)-2-methyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate (PubChem CID 24824303) has the molecular formula C56H62N4O13 and a molecular weight of 999.13 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-3-(12,15,18,25,28,31-hexaoxahexacyclo[30.8.0.02,11.03,8.019,24.035,40]tetraconta-1(32),2(11),3,5,7,9,19(24),20,22,33,35,37,39-tridecaen-21-yl)-2-methyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[(2S)-3-(12,15,18,25,28,31-hexaoxahexacyclo[30.8.0.02,11.03,8.019,24.035,40]tetraconta-1(32),2(11),3,5,7,9,19(24),20,22,33,35,37,39-tridecaen-21-yl)-2-methyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
PubChem CID24824303
Molecular FormulaC56H62N4O13
Molecular Weight999.13 g/mol
Exact Mass998.43
IUPAC Namemethyl (2S)-2-[[(2S)-3-(12,15,18,25,28,31-hexaoxahexacyclo[30.8.0.02,11.03,8.019,24.035,40]tetraconta-1(32),2(11),3,5,7,9,19(24),20,22,33,35,37,39-tridecaen-21-yl)-2-methyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
SMILESCOC(=O)[C@H](C)NC(=O)[C@](C)(Cc1ccc2c(c1)OCCOCCOc1ccc3ccccc3c1-c1c(ccc3ccccc13)OCCOCCO2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1
InChIInChI=1S/C56H62N4O13/c1-36(59-55(65)73-35-39-13-7-6-8-14-39)51(61)57-37(2)52(62)60-56(4,54(64)58-38(3)53(63)66-5)34-40-19-22-45-48(33-40)72-32-28-68-27-31-71-47-24-21-42-16-10-12-18-44(42)50(47)49-43-17-11-9-15-41(43)20-23-46(49)70-30-26-67-25-29-69-45/h6-24,33,36-38H,25-32,34-35H2,1-5H3,(H,57,61)(H,58,64)(H,59,65)(H,60,62)/t36-,37-,38-,56-/m0/s1
InChIKeyFRGTUQXLZWLZMI-BDUVBSAKSA-N
XLogP6.84
TPSA207.31 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500999.13
LogP ≤ 56.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze methyl (2S)-2-[[(2S)-3-(12,15,18,25,28,31-hexaoxahexacyclo[30.8.0.02,11.03,8.019,24.035,40]tetraconta-1(32),2(11),3,5,7,9,19(24),20,22,33,35,37,39-tridecaen-21-yl)-2-methyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-3-(12,15,18,25,28,31-hexaoxahexacyclo[30.8.0.02,11.03,8.019,24.035,40]tetraconta-1(32),2(11),3,5,7,9,19(24),20,22,33,35,37,39-tridecaen-21-yl)-2-methyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate?
The IUPAC name of methyl (2S)-2-[[(2S)-3-(12,15,18,25,28,31-hexaoxahexacyclo[30.8.0.02,11.03,8.019,24.035,40]tetraconta-1(32),2(11),3,5,7,9,19(24),20,22,33,35,37,39-tridecaen-21-yl)-2-methyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate (CID 24824303) is methyl (2S)-2-[[(2S)-3-(12,15,18,25,28,31-hexaoxahexacyclo[30.8.0.02,11.03,8.019,24.035,40]tetraconta-1(32),2(11),3,5,7,9,19(24),20,22,33,35,37,39-tridecaen-21-yl)-2-methyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate.
What is the SMILES notation for methyl (2S)-2-[[(2S)-3-(12,15,18,25,28,31-hexaoxahexacyclo[30.8.0.02,11.03,8.019,24.035,40]tetraconta-1(32),2(11),3,5,7,9,19(24),20,22,33,35,37,39-tridecaen-21-yl)-2-methyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate?
The canonical SMILES for methyl (2S)-2-[[(2S)-3-(12,15,18,25,28,31-hexaoxahexacyclo[30.8.0.02,11.03,8.019,24.035,40]tetraconta-1(32),2(11),3,5,7,9,19(24),20,22,33,35,37,39-tridecaen-21-yl)-2-methyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate is COC(=O)[C@H](C)NC(=O)[C@](C)(Cc1ccc2c(c1)OCCOCCOc1ccc3ccccc3c1-c1c(ccc3ccccc13)OCCOCCO2)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-2-[[(2S)-3-(12,15,18,25,28,31-hexaoxahexacyclo[30.8.0.02,11.03,8.019,24.035,40]tetraconta-1(32),2(11),3,5,7,9,19(24),20,22,33,35,37,39-tridecaen-21-yl)-2-methyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate?
The InChIKey is FRGTUQXLZWLZMI-BDUVBSAKSA-N. The full InChI is InChI=1S/C56H62N4O13/c1-36(59-55(65)73-35-39-13-7-6-8-14-39)51(61)57-37(2)52(62)60-56(4,54(64)58-38(3)53(63)66-5)34-40-19-22-45-48(33-40)72-32-28-68-27-31-71-47-24-21-42-16-10-12-18-44(42)50(47)49-43-17-11-9-15-41(43)20-23-46(49)70-30-26-67-25-29-69-45/h6-24,33,36-38H,25-32,34-35H2,1-5H3,(H,57,61)(H,58,64)(H,59,65)(H,60,62)/t36-,37-,38-,56-/m0/s1.
What are the key properties of methyl (2S)-2-[[(2S)-3-(12,15,18,25,28,31-hexaoxahexacyclo[30.8.0.02,11.03,8.019,24.035,40]tetraconta-1(32),2(11),3,5,7,9,19(24),20,22,33,35,37,39-tridecaen-21-yl)-2-methyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate?
methyl (2S)-2-[[(2S)-3-(12,15,18,25,28,31-hexaoxahexacyclo[30.8.0.02,11.03,8.019,24.035,40]tetraconta-1(32),2(11),3,5,7,9,19(24),20,22,33,35,37,39-tridecaen-21-yl)-2-methyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate has a molecular weight of 999.13 g/mol, XLogP of 6.84, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[(2S)-3-(12,15,18,25,28,31-hexaoxahexacyclo[30.8.0.02,11.03,8.019,24.035,40]tetraconta-1(32),2(11),3,5,7,9,19(24),20,22,33,35,37,39-tridecaen-21-yl)-2-methyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate is sourced from PubChem (CID 24824303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).