methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate

C40H48N6O6S2 — CID 53246423

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate
SMILESCCC[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](CCC)NC(=O)OC)s4)cc3)cc2)s1
InChIInChI=1S/C40H48N6O6S2/c1-5-9-29(43-39(49)51-3)37(47)45-21-7-11-31(45)35-41-23-33(53-35)27-17-13-25(14-18-27)26-15-19-28(20-16-26)34-24-42-36(54-34)32-12-8-22-46(32)38(48)30(10-6-2)44-40(50)52-4/h13-20,23-24,29-32H,5-12,21-22H2,1-4H3,(H,43,49)(H,44,50)/t29-,30-,31-,32-/m0/s1
InChIKeyZMIYSCUDFZMZGL-YDPTYEFTSA-N
MW772.99 g/mol
LogP7.98
Rot. Bonds13

About methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate (PubChem CID 53246423) has the molecular formula C40H48N6O6S2 and a molecular weight of 772.99 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate
PubChem CID53246423
Molecular FormulaC40H48N6O6S2
Molecular Weight772.99 g/mol
Exact Mass772.31
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate
SMILESCCC[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](CCC)NC(=O)OC)s4)cc3)cc2)s1
InChIInChI=1S/C40H48N6O6S2/c1-5-9-29(43-39(49)51-3)37(47)45-21-7-11-31(45)35-41-23-33(53-35)27-17-13-25(14-18-27)26-15-19-28(20-16-26)34-24-42-36(54-34)32-12-8-22-46(32)38(48)30(10-6-2)44-40(50)52-4/h13-20,23-24,29-32H,5-12,21-22H2,1-4H3,(H,43,49)(H,44,50)/t29-,30-,31-,32-/m0/s1
InChIKeyZMIYSCUDFZMZGL-YDPTYEFTSA-N
XLogP7.98
TPSA143.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.99
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate (CID 53246423) is methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate is CCC[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1ncc(-c2ccc(-c3ccc(-c4cnc([C@@H]5CCCN5C(=O)[C@H](CCC)NC(=O)OC)s4)cc3)cc2)s1.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate?
The InChIKey is ZMIYSCUDFZMZGL-YDPTYEFTSA-N. The full InChI is InChI=1S/C40H48N6O6S2/c1-5-9-29(43-39(49)51-3)37(47)45-21-7-11-31(45)35-41-23-33(53-35)27-17-13-25(14-18-27)26-15-19-28(20-16-26)34-24-42-36(54-34)32-12-8-22-46(32)38(48)30(10-6-2)44-40(50)52-4/h13-20,23-24,29-32H,5-12,21-22H2,1-4H3,(H,43,49)(H,44,50)/t29-,30-,31-,32-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate has a molecular weight of 772.99 g/mol, XLogP of 7.98, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[4-[4-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)pentanoyl]pyrrolidin-2-yl]-1,3-thiazol-5-yl]phenyl]phenyl]-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 53246423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).