methyl (2S,6R)-6-[cyclopropyl-[(1R)-1-[4-[3-(methoxycarbonylamino)propyl]-5-phenylthiophen-2-yl]ethyl]carbamoyl]morpholine-2-carboxylate

C27H35N3O6S — CID 73437841

IUPACmethyl (2S,6R)-6-[cyclopropyl-[(1R)-1-[4-[3-(methoxycarbonylamino)propyl]-5-phenylthiophen-2-yl]ethyl]carbamoyl]morpholine-2-carboxylate
SMILESCOC(=O)NCCCc1cc([C@@H](C)N(C(=O)[C@H]2CNC[C@@H](C(=O)OC)O2)C2CC2)sc1-c1ccccc1
InChIInChI=1S/C27H35N3O6S/c1-17(30(20-11-12-20)25(31)21-15-28-16-22(36-21)26(32)34-2)23-14-19(10-7-13-29-27(33)35-3)24(37-23)18-8-5-4-6-9-18/h4-6,8-9,14,17,20-22,28H,7,10-13,15-16H2,1-3H3,(H,29,33)/t17-,21-,22+/m1/s1
InChIKeyLSESJZDEFBLPLN-YHYVQYDKSA-N
MW529.66 g/mol
LogP3.29
Rot. Bonds10

About methyl (2S,6R)-6-[cyclopropyl-[(1R)-1-[4-[3-(methoxycarbonylamino)propyl]-5-phenylthiophen-2-yl]ethyl]carbamoyl]morpholine-2-carboxylate

methyl (2S,6R)-6-[cyclopropyl-[(1R)-1-[4-[3-(methoxycarbonylamino)propyl]-5-phenylthiophen-2-yl]ethyl]carbamoyl]morpholine-2-carboxylate (PubChem CID 73437841) has the molecular formula C27H35N3O6S and a molecular weight of 529.66 g/mol. Its IUPAC name is methyl (2S,6R)-6-[cyclopropyl-[(1R)-1-[4-[3-(methoxycarbonylamino)propyl]-5-phenylthiophen-2-yl]ethyl]carbamoyl]morpholine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,6R)-6-[cyclopropyl-[(1R)-1-[4-[3-(methoxycarbonylamino)propyl]-5-phenylthiophen-2-yl]ethyl]carbamoyl]morpholine-2-carboxylate
PubChem CID73437841
Molecular FormulaC27H35N3O6S
Molecular Weight529.66 g/mol
Exact Mass529.22
IUPAC Namemethyl (2S,6R)-6-[cyclopropyl-[(1R)-1-[4-[3-(methoxycarbonylamino)propyl]-5-phenylthiophen-2-yl]ethyl]carbamoyl]morpholine-2-carboxylate
SMILESCOC(=O)NCCCc1cc([C@@H](C)N(C(=O)[C@H]2CNC[C@@H](C(=O)OC)O2)C2CC2)sc1-c1ccccc1
InChIInChI=1S/C27H35N3O6S/c1-17(30(20-11-12-20)25(31)21-15-28-16-22(36-21)26(32)34-2)23-14-19(10-7-13-29-27(33)35-3)24(37-23)18-8-5-4-6-9-18/h4-6,8-9,14,17,20-22,28H,7,10-13,15-16H2,1-3H3,(H,29,33)/t17-,21-,22+/m1/s1
InChIKeyLSESJZDEFBLPLN-YHYVQYDKSA-N
XLogP3.29
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.66
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,6R)-6-[cyclopropyl-[(1R)-1-[4-[3-(methoxycarbonylamino)propyl]-5-phenylthiophen-2-yl]ethyl]carbamoyl]morpholine-2-carboxylate?
The IUPAC name of methyl (2S,6R)-6-[cyclopropyl-[(1R)-1-[4-[3-(methoxycarbonylamino)propyl]-5-phenylthiophen-2-yl]ethyl]carbamoyl]morpholine-2-carboxylate (CID 73437841) is methyl (2S,6R)-6-[cyclopropyl-[(1R)-1-[4-[3-(methoxycarbonylamino)propyl]-5-phenylthiophen-2-yl]ethyl]carbamoyl]morpholine-2-carboxylate.
What is the SMILES notation for methyl (2S,6R)-6-[cyclopropyl-[(1R)-1-[4-[3-(methoxycarbonylamino)propyl]-5-phenylthiophen-2-yl]ethyl]carbamoyl]morpholine-2-carboxylate?
The canonical SMILES for methyl (2S,6R)-6-[cyclopropyl-[(1R)-1-[4-[3-(methoxycarbonylamino)propyl]-5-phenylthiophen-2-yl]ethyl]carbamoyl]morpholine-2-carboxylate is COC(=O)NCCCc1cc([C@@H](C)N(C(=O)[C@H]2CNC[C@@H](C(=O)OC)O2)C2CC2)sc1-c1ccccc1.
What is the InChIKey of methyl (2S,6R)-6-[cyclopropyl-[(1R)-1-[4-[3-(methoxycarbonylamino)propyl]-5-phenylthiophen-2-yl]ethyl]carbamoyl]morpholine-2-carboxylate?
The InChIKey is LSESJZDEFBLPLN-YHYVQYDKSA-N. The full InChI is InChI=1S/C27H35N3O6S/c1-17(30(20-11-12-20)25(31)21-15-28-16-22(36-21)26(32)34-2)23-14-19(10-7-13-29-27(33)35-3)24(37-23)18-8-5-4-6-9-18/h4-6,8-9,14,17,20-22,28H,7,10-13,15-16H2,1-3H3,(H,29,33)/t17-,21-,22+/m1/s1.
What are the key properties of methyl (2S,6R)-6-[cyclopropyl-[(1R)-1-[4-[3-(methoxycarbonylamino)propyl]-5-phenylthiophen-2-yl]ethyl]carbamoyl]morpholine-2-carboxylate?
methyl (2S,6R)-6-[cyclopropyl-[(1R)-1-[4-[3-(methoxycarbonylamino)propyl]-5-phenylthiophen-2-yl]ethyl]carbamoyl]morpholine-2-carboxylate has a molecular weight of 529.66 g/mol, XLogP of 3.29, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,6R)-6-[cyclopropyl-[(1R)-1-[4-[3-(methoxycarbonylamino)propyl]-5-phenylthiophen-2-yl]ethyl]carbamoyl]morpholine-2-carboxylate is sourced from PubChem (CID 73437841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).