1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide

C66H76N10O6S2 — CID 44632668

IUPAC1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](c4nc5c(-c6ccccc6)cccc5s4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1c1nc2c(-c3ccccc3)cccc2s1)C1CCCCC1
InChIInChI=1S/C66H76N10O6S2/c1-39(67-3)59(77)71-55(43-23-13-7-14-24-43)65(81)75-37-47(35-51(75)63-73-57-49(27-17-29-53(57)83-63)41-19-9-5-10-20-41)69-61(79)45-31-33-46(34-32-45)62(80)70-48-36-52(64-74-58-50(28-18-30-54(58)84-64)42-21-11-6-12-22-42)76(38-48)66(82)56(44-25-15-8-16-26-44)72-60(78)40(2)68-4/h5-6,9-12,17-22,27-34,39-40,43-44,47-48,51-52,55-56,67-68H,7-8,13-16,23-26,35-38H2,1-4H3,(H,69,79)(H,70,80)(H,71,77)(H,72,78)/t39-,40-,47-,48-,51-,52-,55-,56-/m0/s1
InChIKeyUALKOVZXWTWWPO-UCEUVXQQSA-N
MW1169.53 g/mol
LogP9.73
Rot. Bonds18

About 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide

1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide (PubChem CID 44632668) has the molecular formula C66H76N10O6S2 and a molecular weight of 1169.53 g/mol. Its IUPAC name is 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide.

Molecular Properties

Compound Name1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
PubChem CID44632668
Molecular FormulaC66H76N10O6S2
Molecular Weight1169.53 g/mol
Exact Mass1168.54
IUPAC Name1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](c4nc5c(-c6ccccc6)cccc5s4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1c1nc2c(-c3ccccc3)cccc2s1)C1CCCCC1
InChIInChI=1S/C66H76N10O6S2/c1-39(67-3)59(77)71-55(43-23-13-7-14-24-43)65(81)75-37-47(35-51(75)63-73-57-49(27-17-29-53(57)83-63)41-19-9-5-10-20-41)69-61(79)45-31-33-46(34-32-45)62(80)70-48-36-52(64-74-58-50(28-18-30-54(58)84-64)42-21-11-6-12-22-42)76(38-48)66(82)56(44-25-15-8-16-26-44)72-60(78)40(2)68-4/h5-6,9-12,17-22,27-34,39-40,43-44,47-48,51-52,55-56,67-68H,7-8,13-16,23-26,35-38H2,1-4H3,(H,69,79)(H,70,80)(H,71,77)(H,72,78)/t39-,40-,47-,48-,51-,52-,55-,56-/m0/s1
InChIKeyUALKOVZXWTWWPO-UCEUVXQQSA-N
XLogP9.73
TPSA206.86 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001169.53
LogP ≤ 59.73
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The IUPAC name of 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide (CID 44632668) is 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide.
What is the SMILES notation for 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The canonical SMILES for 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)c2ccc(C(=O)N[C@H]3C[C@@H](c4nc5c(-c6ccccc6)cccc5s4)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C4CCCCC4)C3)cc2)C[C@H]1c1nc2c(-c3ccccc3)cccc2s1)C1CCCCC1.
What is the InChIKey of 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
The InChIKey is UALKOVZXWTWWPO-UCEUVXQQSA-N. The full InChI is InChI=1S/C66H76N10O6S2/c1-39(67-3)59(77)71-55(43-23-13-7-14-24-43)65(81)75-37-47(35-51(75)63-73-57-49(27-17-29-53(57)83-63)41-19-9-5-10-20-41)69-61(79)45-31-33-46(34-32-45)62(80)70-48-36-52(64-74-58-50(28-18-30-54(58)84-64)42-21-11-6-12-22-42)76(38-48)66(82)56(44-25-15-8-16-26-44)72-60(78)40(2)68-4/h5-6,9-12,17-22,27-34,39-40,43-44,47-48,51-52,55-56,67-68H,7-8,13-16,23-26,35-38H2,1-4H3,(H,69,79)(H,70,80)(H,71,77)(H,72,78)/t39-,40-,47-,48-,51-,52-,55-,56-/m0/s1.
What are the key properties of 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide?
1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide has a molecular weight of 1169.53 g/mol, XLogP of 9.73, 18 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[(3S,5S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-5-(4-phenyl-1,3-benzothiazol-2-yl)pyrrolidin-3-yl]benzene-1,4-dicarboxamide is sourced from PubChem (CID 44632668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).