(2R)-N'-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(2R)-3-methylbutan-2-yl]carbamoyl]pyrrolidin-3-yl]-N-[(2S)-3-methylbutan-2-yl]-2-[[(2R)-3-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]amino]pentanediamide

C39H73N9O7 — CID 58384575

IUPAC(2R)-N'-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(2R)-3-methylbutan-2-yl]carbamoyl]pyrrolidin-3-yl]-N-[(2S)-3-methylbutan-2-yl]-2-[[(2R)-3-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]amino]pentanediamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CC[C@@H](NC(=O)[C@H](NC(=O)[C@@H](C)NC)C(C)C)C(=O)N[C@@H](C)C(C)C)C[C@H]1C(=O)N[C@H](C)C(C)C)C(C)(C)C
InChIInChI=1S/C39H73N9O7/c1-20(2)23(7)42-35(52)28(45-37(54)31(22(5)6)46-33(50)25(9)40-14)16-17-30(49)44-27-18-29(36(53)43-24(8)21(3)4)48(19-27)38(55)32(39(11,12)13)47-34(51)26(10)41-15/h20-29,31-32,40-41H,16-19H2,1-15H3,(H,42,52)(H,43,53)(H,44,49)(H,45,54)(H,46,50)(H,47,51)/t23-,24+,25+,26-,27-,28+,29-,31+,32+/m0/s1
InChIKeyZUMSMCQOOVIYRT-DUBYLMDOSA-N
MW780.07 g/mol
LogP0.55
Rot. Bonds20

About (2R)-N'-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(2R)-3-methylbutan-2-yl]carbamoyl]pyrrolidin-3-yl]-N-[(2S)-3-methylbutan-2-yl]-2-[[(2R)-3-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]amino]pentanediamide

(2R)-N'-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(2R)-3-methylbutan-2-yl]carbamoyl]pyrrolidin-3-yl]-N-[(2S)-3-methylbutan-2-yl]-2-[[(2R)-3-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]amino]pentanediamide (PubChem CID 58384575) has the molecular formula C39H73N9O7 and a molecular weight of 780.07 g/mol. Its IUPAC name is (2R)-N'-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(2R)-3-methylbutan-2-yl]carbamoyl]pyrrolidin-3-yl]-N-[(2S)-3-methylbutan-2-yl]-2-[[(2R)-3-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]amino]pentanediamide.

Molecular Properties

Compound Name(2R)-N'-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(2R)-3-methylbutan-2-yl]carbamoyl]pyrrolidin-3-yl]-N-[(2S)-3-methylbutan-2-yl]-2-[[(2R)-3-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]amino]pentanediamide
PubChem CID58384575
Molecular FormulaC39H73N9O7
Molecular Weight780.07 g/mol
Exact Mass779.56
IUPAC Name(2R)-N'-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(2R)-3-methylbutan-2-yl]carbamoyl]pyrrolidin-3-yl]-N-[(2S)-3-methylbutan-2-yl]-2-[[(2R)-3-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]amino]pentanediamide
SMILESCN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CC[C@@H](NC(=O)[C@H](NC(=O)[C@@H](C)NC)C(C)C)C(=O)N[C@@H](C)C(C)C)C[C@H]1C(=O)N[C@H](C)C(C)C)C(C)(C)C
InChIInChI=1S/C39H73N9O7/c1-20(2)23(7)42-35(52)28(45-37(54)31(22(5)6)46-33(50)25(9)40-14)16-17-30(49)44-27-18-29(36(53)43-24(8)21(3)4)48(19-27)38(55)32(39(11,12)13)47-34(51)26(10)41-15/h20-29,31-32,40-41H,16-19H2,1-15H3,(H,42,52)(H,43,53)(H,44,49)(H,45,54)(H,46,50)(H,47,51)/t23-,24+,25+,26-,27-,28+,29-,31+,32+/m0/s1
InChIKeyZUMSMCQOOVIYRT-DUBYLMDOSA-N
XLogP0.55
TPSA218.97 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.07
LogP ≤ 50.55
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze (2R)-N'-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(2R)-3-methylbutan-2-yl]carbamoyl]pyrrolidin-3-yl]-N-[(2S)-3-methylbutan-2-yl]-2-[[(2R)-3-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]amino]pentanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-N'-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(2R)-3-methylbutan-2-yl]carbamoyl]pyrrolidin-3-yl]-N-[(2S)-3-methylbutan-2-yl]-2-[[(2R)-3-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]amino]pentanediamide?
The IUPAC name of (2R)-N'-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(2R)-3-methylbutan-2-yl]carbamoyl]pyrrolidin-3-yl]-N-[(2S)-3-methylbutan-2-yl]-2-[[(2R)-3-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]amino]pentanediamide (CID 58384575) is (2R)-N'-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(2R)-3-methylbutan-2-yl]carbamoyl]pyrrolidin-3-yl]-N-[(2S)-3-methylbutan-2-yl]-2-[[(2R)-3-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]amino]pentanediamide.
What is the SMILES notation for (2R)-N'-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(2R)-3-methylbutan-2-yl]carbamoyl]pyrrolidin-3-yl]-N-[(2S)-3-methylbutan-2-yl]-2-[[(2R)-3-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]amino]pentanediamide?
The canonical SMILES for (2R)-N'-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(2R)-3-methylbutan-2-yl]carbamoyl]pyrrolidin-3-yl]-N-[(2S)-3-methylbutan-2-yl]-2-[[(2R)-3-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]amino]pentanediamide is CN[C@@H](C)C(=O)N[C@H](C(=O)N1C[C@@H](NC(=O)CC[C@@H](NC(=O)[C@H](NC(=O)[C@@H](C)NC)C(C)C)C(=O)N[C@@H](C)C(C)C)C[C@H]1C(=O)N[C@H](C)C(C)C)C(C)(C)C.
What is the InChIKey of (2R)-N'-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(2R)-3-methylbutan-2-yl]carbamoyl]pyrrolidin-3-yl]-N-[(2S)-3-methylbutan-2-yl]-2-[[(2R)-3-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]amino]pentanediamide?
The InChIKey is ZUMSMCQOOVIYRT-DUBYLMDOSA-N. The full InChI is InChI=1S/C39H73N9O7/c1-20(2)23(7)42-35(52)28(45-37(54)31(22(5)6)46-33(50)25(9)40-14)16-17-30(49)44-27-18-29(36(53)43-24(8)21(3)4)48(19-27)38(55)32(39(11,12)13)47-34(51)26(10)41-15/h20-29,31-32,40-41H,16-19H2,1-15H3,(H,42,52)(H,43,53)(H,44,49)(H,45,54)(H,46,50)(H,47,51)/t23-,24+,25+,26-,27-,28+,29-,31+,32+/m0/s1.
What are the key properties of (2R)-N'-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(2R)-3-methylbutan-2-yl]carbamoyl]pyrrolidin-3-yl]-N-[(2S)-3-methylbutan-2-yl]-2-[[(2R)-3-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]amino]pentanediamide?
(2R)-N'-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(2R)-3-methylbutan-2-yl]carbamoyl]pyrrolidin-3-yl]-N-[(2S)-3-methylbutan-2-yl]-2-[[(2R)-3-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]amino]pentanediamide has a molecular weight of 780.07 g/mol, XLogP of 0.55, 20 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N'-[(3S,5S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-5-[[(2R)-3-methylbutan-2-yl]carbamoyl]pyrrolidin-3-yl]-N-[(2S)-3-methylbutan-2-yl]-2-[[(2R)-3-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]butanoyl]amino]pentanediamide is sourced from PubChem (CID 58384575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).