1-[2-[2-(methylamino)propanoylamino]-5-oxo-5-[3-[2-[3-(propanoylamino)phenyl]ethyl]anilino]pentanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide

C41H52N6O5 — CID 123385721

IUPAC1-[2-[2-(methylamino)propanoylamino]-5-oxo-5-[3-[2-[3-(propanoylamino)phenyl]ethyl]anilino]pentanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
SMILESCCC(=O)Nc1cccc(CCc2cccc(NC(=O)CCC(NC(=O)C(C)NC)C(=O)N3CCCC3C(=O)NC3CCCc4ccccc43)c2)c1
InChIInChI=1S/C41H52N6O5/c1-4-37(48)43-31-15-7-11-28(25-31)20-21-29-12-8-16-32(26-29)44-38(49)23-22-35(46-39(50)27(2)42-3)41(52)47-24-10-19-36(47)40(51)45-34-18-9-14-30-13-5-6-17-33(30)34/h5-8,11-13,15-17,25-27,34-36,42H,4,9-10,14,18-24H2,1-3H3,(H,43,48)(H,44,49)(H,45,51)(H,46,50)
InChIKeyLVSSUXKRWUVVEQ-UHFFFAOYSA-N
MW708.90 g/mol
LogP4.82
Rot. Bonds15

About 1-[2-[2-(methylamino)propanoylamino]-5-oxo-5-[3-[2-[3-(propanoylamino)phenyl]ethyl]anilino]pentanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide

1-[2-[2-(methylamino)propanoylamino]-5-oxo-5-[3-[2-[3-(propanoylamino)phenyl]ethyl]anilino]pentanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide (PubChem CID 123385721) has the molecular formula C41H52N6O5 and a molecular weight of 708.90 g/mol. Its IUPAC name is 1-[2-[2-(methylamino)propanoylamino]-5-oxo-5-[3-[2-[3-(propanoylamino)phenyl]ethyl]anilino]pentanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[2-[2-(methylamino)propanoylamino]-5-oxo-5-[3-[2-[3-(propanoylamino)phenyl]ethyl]anilino]pentanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
PubChem CID123385721
Molecular FormulaC41H52N6O5
Molecular Weight708.90 g/mol
Exact Mass708.40
IUPAC Name1-[2-[2-(methylamino)propanoylamino]-5-oxo-5-[3-[2-[3-(propanoylamino)phenyl]ethyl]anilino]pentanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
SMILESCCC(=O)Nc1cccc(CCc2cccc(NC(=O)CCC(NC(=O)C(C)NC)C(=O)N3CCCC3C(=O)NC3CCCc4ccccc43)c2)c1
InChIInChI=1S/C41H52N6O5/c1-4-37(48)43-31-15-7-11-28(25-31)20-21-29-12-8-16-32(26-29)44-38(49)23-22-35(46-39(50)27(2)42-3)41(52)47-24-10-19-36(47)40(51)45-34-18-9-14-30-13-5-6-17-33(30)34/h5-8,11-13,15-17,25-27,34-36,42H,4,9-10,14,18-24H2,1-3H3,(H,43,48)(H,44,49)(H,45,51)(H,46,50)
InChIKeyLVSSUXKRWUVVEQ-UHFFFAOYSA-N
XLogP4.82
TPSA148.74 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500708.90
LogP ≤ 54.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]phenyl]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 71159086
1-[2-[2-(methylamino)propanoylamino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 87173153
(2S)-1-[(2S,9S)-9-[[(2S)-2-(methylamino)pentanoyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]deca-4,6-diynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 56949512
(2S)-1-[(2S,3S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]pentanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
CID 25241670
1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[6-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propoxy]hexa-2,4-diynoxy]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 88947055
1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[6-[2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propoxy]hexa-2,4-diynoxy]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 53233595
(2S)-1-[(2S,9S)-9-[[(2S)-2-(methylamino)pentanoyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]-10-oxo-10-[(2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]deca-4,6-diynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride
CID 162332783
1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[6-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propoxy]hexa-2,4-diynoxy]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride
CID 159144208
(2S,4S)-4-methyl-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-4-phenylbutanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 70851996
(2R)-1-[(2R)-2-[[(2R)-2-(methylamino)propanoyl]amino]-3-[4-[4-[4-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-oxo-3-[2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]propyl]phenoxy]butoxy]phenyl]propanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 24882829
(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]-3-[[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)pyrrolidin-1-yl]ethyl]phenyl]methoxy]propanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 70840702
(2S)-1-[2-cyclohexyl-2-[[(2S)-2-(methylamino)propanoyl]amino]acetyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 134509592

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(methylamino)propanoylamino]-5-oxo-5-[3-[2-[3-(propanoylamino)phenyl]ethyl]anilino]pentanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-[2-[2-(methylamino)propanoylamino]-5-oxo-5-[3-[2-[3-(propanoylamino)phenyl]ethyl]anilino]pentanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide (CID 123385721) is 1-[2-[2-(methylamino)propanoylamino]-5-oxo-5-[3-[2-[3-(propanoylamino)phenyl]ethyl]anilino]pentanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[2-[2-(methylamino)propanoylamino]-5-oxo-5-[3-[2-[3-(propanoylamino)phenyl]ethyl]anilino]pentanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[2-[2-(methylamino)propanoylamino]-5-oxo-5-[3-[2-[3-(propanoylamino)phenyl]ethyl]anilino]pentanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide is CCC(=O)Nc1cccc(CCc2cccc(NC(=O)CCC(NC(=O)C(C)NC)C(=O)N3CCCC3C(=O)NC3CCCc4ccccc43)c2)c1.
What is the InChIKey of 1-[2-[2-(methylamino)propanoylamino]-5-oxo-5-[3-[2-[3-(propanoylamino)phenyl]ethyl]anilino]pentanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?
The InChIKey is LVSSUXKRWUVVEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52N6O5/c1-4-37(48)43-31-15-7-11-28(25-31)20-21-29-12-8-16-32(26-29)44-38(49)23-22-35(46-39(50)27(2)42-3)41(52)47-24-10-19-36(47)40(51)45-34-18-9-14-30-13-5-6-17-33(30)34/h5-8,11-13,15-17,25-27,34-36,42H,4,9-10,14,18-24H2,1-3H3,(H,43,48)(H,44,49)(H,45,51)(H,46,50).
What are the key properties of 1-[2-[2-(methylamino)propanoylamino]-5-oxo-5-[3-[2-[3-(propanoylamino)phenyl]ethyl]anilino]pentanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide?
1-[2-[2-(methylamino)propanoylamino]-5-oxo-5-[3-[2-[3-(propanoylamino)phenyl]ethyl]anilino]pentanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide has a molecular weight of 708.90 g/mol, XLogP of 4.82, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(methylamino)propanoylamino]-5-oxo-5-[3-[2-[3-(propanoylamino)phenyl]ethyl]anilino]pentanoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 123385721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).