N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]carbamoyl]phenyl]benzamide

C64H76N10O6S2 — CID 44632927

IUPACN-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]carbamoyl]phenyl]benzamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](c5nc(-c6ccccc6)cs5)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C5CCCCC5)C4)cc3)cc2)C[C@H]1c1nc(-c2ccccc2)cs1)C1CCCCC1
InChIInChI=1S/C64H76N10O6S2/c1-39(65-3)57(75)71-55(45-21-13-7-14-22-45)63(79)73-35-49(33-53(73)61-69-51(37-81-61)43-17-9-5-10-18-43)67-59(77)47-29-25-41(26-30-47)42-27-31-48(32-28-42)60(78)68-50-34-54(62-70-52(38-82-62)44-19-11-6-12-20-44)74(36-50)64(80)56(46-23-15-8-16-24-46)72-58(76)40(2)66-4/h5-6,9-12,17-20,25-32,37-40,45-46,49-50,53-56,65-66H,7-8,13-16,21-24,33-36H2,1-4H3,(H,67,77)(H,68,78)(H,71,75)(H,72,76)/t39-,40-,49-,50-,53-,54-,55-,56-/m0/s1
InChIKeyGILPFAUFWYWMSN-PGEVZADKSA-N
MW1145.51 g/mol
LogP9.09
Rot. Bonds19

About N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]carbamoyl]phenyl]benzamide

N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]carbamoyl]phenyl]benzamide (PubChem CID 44632927) has the molecular formula C64H76N10O6S2 and a molecular weight of 1145.51 g/mol. Its IUPAC name is N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]carbamoyl]phenyl]benzamide
PubChem CID44632927
Molecular FormulaC64H76N10O6S2
Molecular Weight1145.51 g/mol
Exact Mass1144.54
IUPAC NameN-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]carbamoyl]phenyl]benzamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](c5nc(-c6ccccc6)cs5)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C5CCCCC5)C4)cc3)cc2)C[C@H]1c1nc(-c2ccccc2)cs1)C1CCCCC1
InChIInChI=1S/C64H76N10O6S2/c1-39(65-3)57(75)71-55(45-21-13-7-14-22-45)63(79)73-35-49(33-53(73)61-69-51(37-81-61)43-17-9-5-10-18-43)67-59(77)47-29-25-41(26-30-47)42-27-31-48(32-28-42)60(78)68-50-34-54(62-70-52(38-82-62)44-19-11-6-12-20-44)74(36-50)64(80)56(46-23-15-8-16-24-46)72-58(76)40(2)66-4/h5-6,9-12,17-20,25-32,37-40,45-46,49-50,53-56,65-66H,7-8,13-16,21-24,33-36H2,1-4H3,(H,67,77)(H,68,78)(H,71,75)(H,72,76)/t39-,40-,49-,50-,53-,54-,55-,56-/m0/s1
InChIKeyGILPFAUFWYWMSN-PGEVZADKSA-N
XLogP9.09
TPSA206.86 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms82
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001145.51
LogP ≤ 59.09
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]carbamoyl]phenyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]carbamoyl]phenyl]benzamide?
The IUPAC name of N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]carbamoyl]phenyl]benzamide (CID 44632927) is N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]carbamoyl]phenyl]benzamide.
What is the SMILES notation for N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]carbamoyl]phenyl]benzamide?
The canonical SMILES for N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]carbamoyl]phenyl]benzamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(-c3ccc(C(=O)N[C@H]4C[C@@H](c5nc(-c6ccccc6)cs5)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C5CCCCC5)C4)cc3)cc2)C[C@H]1c1nc(-c2ccccc2)cs1)C1CCCCC1.
What is the InChIKey of N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]carbamoyl]phenyl]benzamide?
The InChIKey is GILPFAUFWYWMSN-PGEVZADKSA-N. The full InChI is InChI=1S/C64H76N10O6S2/c1-39(65-3)57(75)71-55(45-21-13-7-14-22-45)63(79)73-35-49(33-53(73)61-69-51(37-81-61)43-17-9-5-10-18-43)67-59(77)47-29-25-41(26-30-47)42-27-31-48(32-28-42)60(78)68-50-34-54(62-70-52(38-82-62)44-19-11-6-12-20-44)74(36-50)64(80)56(46-23-15-8-16-24-46)72-58(76)40(2)66-4/h5-6,9-12,17-20,25-32,37-40,45-46,49-50,53-56,65-66H,7-8,13-16,21-24,33-36H2,1-4H3,(H,67,77)(H,68,78)(H,71,75)(H,72,76)/t39-,40-,49-,50-,53-,54-,55-,56-/m0/s1.
What are the key properties of N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]carbamoyl]phenyl]benzamide?
N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]carbamoyl]phenyl]benzamide has a molecular weight of 1145.51 g/mol, XLogP of 9.09, 19 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]-4-[4-[[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 44632927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).