N,N'-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]nonanediamide

C55H78N10O6S2 — CID 44634064

IUPACN,N'-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]nonanediamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CCCCCCCC(=O)N[C@H]2C[C@@H](c3nc(-c4ccccc4)cs3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C2)C[C@H]1c1nc(-c2ccccc2)cs1)C(C)(C)C
InChIInChI=1S/C55H78N10O6S2/c1-34(56-9)48(68)62-46(54(3,4)5)52(70)64-30-38(28-42(64)50-60-40(32-72-50)36-22-16-14-17-23-36)58-44(66)26-20-12-11-13-21-27-45(67)59-39-29-43(51-61-41(33-73-51)37-24-18-15-19-25-37)65(31-39)53(71)47(55(6,7)8)63-49(69)35(2)57-10/h14-19,22-25,32-35,38-39,42-43,46-47,56-57H,11-13,20-21,26-31H2,1-10H3,(H,58,66)(H,59,67)(H,62,68)(H,63,69)/t34-,35-,38-,39-,42-,43-,46+,47+/m0/s1
InChIKeyBXGVYOHESDTFSD-NSAUSKIDSA-N
MW1039.43 g/mol
LogP7.16
Rot. Bonds22

About N,N'-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]nonanediamide

N,N'-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]nonanediamide (PubChem CID 44634064) has the molecular formula C55H78N10O6S2 and a molecular weight of 1039.43 g/mol. Its IUPAC name is N,N'-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]nonanediamide.

Molecular Properties

Compound NameN,N'-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]nonanediamide
PubChem CID44634064
Molecular FormulaC55H78N10O6S2
Molecular Weight1039.43 g/mol
Exact Mass1038.55
IUPAC NameN,N'-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]nonanediamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CCCCCCCC(=O)N[C@H]2C[C@@H](c3nc(-c4ccccc4)cs3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C2)C[C@H]1c1nc(-c2ccccc2)cs1)C(C)(C)C
InChIInChI=1S/C55H78N10O6S2/c1-34(56-9)48(68)62-46(54(3,4)5)52(70)64-30-38(28-42(64)50-60-40(32-72-50)36-22-16-14-17-23-36)58-44(66)26-20-12-11-13-21-27-45(67)59-39-29-43(51-61-41(33-73-51)37-24-18-15-19-25-37)65(31-39)53(71)47(55(6,7)8)63-49(69)35(2)57-10/h14-19,22-25,32-35,38-39,42-43,46-47,56-57H,11-13,20-21,26-31H2,1-10H3,(H,58,66)(H,59,67)(H,62,68)(H,63,69)/t34-,35-,38-,39-,42-,43-,46+,47+/m0/s1
InChIKeyBXGVYOHESDTFSD-NSAUSKIDSA-N
XLogP7.16
TPSA206.86 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms73
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001039.43
LogP ≤ 57.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze N,N'-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]nonanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N'-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]nonanediamide?
The IUPAC name of N,N'-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]nonanediamide (CID 44634064) is N,N'-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]nonanediamide.
What is the SMILES notation for N,N'-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]nonanediamide?
The canonical SMILES for N,N'-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]nonanediamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CCCCCCCC(=O)N[C@H]2C[C@@H](c3nc(-c4ccccc4)cs3)N(C(=O)[C@@H](NC(=O)[C@H](C)NC)C(C)(C)C)C2)C[C@H]1c1nc(-c2ccccc2)cs1)C(C)(C)C.
What is the InChIKey of N,N'-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]nonanediamide?
The InChIKey is BXGVYOHESDTFSD-NSAUSKIDSA-N. The full InChI is InChI=1S/C55H78N10O6S2/c1-34(56-9)48(68)62-46(54(3,4)5)52(70)64-30-38(28-42(64)50-60-40(32-72-50)36-22-16-14-17-23-36)58-44(66)26-20-12-11-13-21-27-45(67)59-39-29-43(51-61-41(33-73-51)37-24-18-15-19-25-37)65(31-39)53(71)47(55(6,7)8)63-49(69)35(2)57-10/h14-19,22-25,32-35,38-39,42-43,46-47,56-57H,11-13,20-21,26-31H2,1-10H3,(H,58,66)(H,59,67)(H,62,68)(H,63,69)/t34-,35-,38-,39-,42-,43-,46+,47+/m0/s1.
What are the key properties of N,N'-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]nonanediamide?
N,N'-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]nonanediamide has a molecular weight of 1039.43 g/mol, XLogP of 7.16, 22 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-(4-phenyl-1,3-thiazol-2-yl)pyrrolidin-3-yl]nonanediamide is sourced from PubChem (CID 44634064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).