(2S)-N-(3,4-dihydro-2H-naphthalen-1-ylidene)-1-[(2S)-2-[[(2S)-2-(methylamino)butanoyl]amino]pent-4-ynoyl]pyrrolidine-2-carboxamide

C25H32N4O3 — CID 143584534

IUPAC(2S)-N-(3,4-dihydro-2H-naphthalen-1-ylidene)-1-[(2S)-2-[[(2S)-2-(methylamino)butanoyl]amino]pent-4-ynoyl]pyrrolidine-2-carboxamide
SMILESC#CC[C@H](NC(=O)[C@H](CC)NC)C(=O)N1CCC[C@H]1C(=O)/N=C1\CCCc2ccccc21
InChIInChI=1S/C25H32N4O3/c1-4-10-21(28-23(30)19(5-2)26-3)25(32)29-16-9-15-22(29)24(31)27-20-14-8-12-17-11-6-7-13-18(17)20/h1,6-7,11,13,19,21-22,26H,5,8-10,12,14-16H2,2-3H3,(H,28,30)/b27-20+/t19-,21-,22-/m0/s1
InChIKeyNFMGUHSYCJUAKK-SXALQYHSSA-N
MW436.56 g/mol
LogP1.84
Rot. Bonds7

About (2S)-N-(3,4-dihydro-2H-naphthalen-1-ylidene)-1-[(2S)-2-[[(2S)-2-(methylamino)butanoyl]amino]pent-4-ynoyl]pyrrolidine-2-carboxamide

(2S)-N-(3,4-dihydro-2H-naphthalen-1-ylidene)-1-[(2S)-2-[[(2S)-2-(methylamino)butanoyl]amino]pent-4-ynoyl]pyrrolidine-2-carboxamide (PubChem CID 143584534) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is (2S)-N-(3,4-dihydro-2H-naphthalen-1-ylidene)-1-[(2S)-2-[[(2S)-2-(methylamino)butanoyl]amino]pent-4-ynoyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3,4-dihydro-2H-naphthalen-1-ylidene)-1-[(2S)-2-[[(2S)-2-(methylamino)butanoyl]amino]pent-4-ynoyl]pyrrolidine-2-carboxamide
PubChem CID143584534
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name(2S)-N-(3,4-dihydro-2H-naphthalen-1-ylidene)-1-[(2S)-2-[[(2S)-2-(methylamino)butanoyl]amino]pent-4-ynoyl]pyrrolidine-2-carboxamide
SMILESC#CC[C@H](NC(=O)[C@H](CC)NC)C(=O)N1CCC[C@H]1C(=O)/N=C1\CCCc2ccccc21
InChIInChI=1S/C25H32N4O3/c1-4-10-21(28-23(30)19(5-2)26-3)25(32)29-16-9-15-22(29)24(31)27-20-14-8-12-17-11-6-7-13-18(17)20/h1,6-7,11,13,19,21-22,26H,5,8-10,12,14-16H2,2-3H3,(H,28,30)/b27-20+/t19-,21-,22-/m0/s1
InChIKeyNFMGUHSYCJUAKK-SXALQYHSSA-N
XLogP1.84
TPSA90.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-N-[(2S)-1-[(2S,4S)-4-fluoro-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]-1-oxopent-4-yn-2-yl]-2-(methylamino)propanamide
CID 58384275
(2S,4S)-4-fluoro-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 88912880
(2S,4R)-4-fluoro-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 89839569
4-fluoro-1-[2-[2-(methylamino)propanoylamino]pent-4-ynoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
CID 123808085
N-[1-[(2S)-2-carbamoylpyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]-3-[(4-fluorophenyl)methyl]-3,4-dihydroisoquinoline-1-carboxamide
CID 143855762
(2S)-N-[(2S)-1-[(2S,4S)-4-fluoro-4-methyl-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]-1-oxopent-4-yn-2-yl]-2-(methylamino)propanamide
CID 158518473
(2S)-N-[(2S)-1-[(2S,4R)-4-fluoro-2-[2-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetyl]pyrrolidin-1-yl]-1-oxopent-4-yn-2-yl]-2-(methylamino)propanamide
CID 160531157
(2R)-2-amino-N-[[(2S)-1-[2-[(2S)-2-(methylamino)propanoyl]iminopropanoyl]pyrrolidin-2-yl]methyl]-3-phenyl-N-(2-phenylethyl)propanamide
CID 57720941
(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)pentanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 59512063
(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 59512071
(2S)-1-[(2S)-2-[[(2S)-2-(methylamino)butanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 59512079
(s)-1-((s)-2-((s)-2-(Methylamino)propanamido)pent-4-ynoyl)-n-((r)-1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide hydrochloride
CID 87173151

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,4-dihydro-2H-naphthalen-1-ylidene)-1-[(2S)-2-[[(2S)-2-(methylamino)butanoyl]amino]pent-4-ynoyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-(3,4-dihydro-2H-naphthalen-1-ylidene)-1-[(2S)-2-[[(2S)-2-(methylamino)butanoyl]amino]pent-4-ynoyl]pyrrolidine-2-carboxamide (CID 143584534) is (2S)-N-(3,4-dihydro-2H-naphthalen-1-ylidene)-1-[(2S)-2-[[(2S)-2-(methylamino)butanoyl]amino]pent-4-ynoyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-(3,4-dihydro-2H-naphthalen-1-ylidene)-1-[(2S)-2-[[(2S)-2-(methylamino)butanoyl]amino]pent-4-ynoyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-(3,4-dihydro-2H-naphthalen-1-ylidene)-1-[(2S)-2-[[(2S)-2-(methylamino)butanoyl]amino]pent-4-ynoyl]pyrrolidine-2-carboxamide is C#CC[C@H](NC(=O)[C@H](CC)NC)C(=O)N1CCC[C@H]1C(=O)/N=C1\CCCc2ccccc21.
What is the InChIKey of (2S)-N-(3,4-dihydro-2H-naphthalen-1-ylidene)-1-[(2S)-2-[[(2S)-2-(methylamino)butanoyl]amino]pent-4-ynoyl]pyrrolidine-2-carboxamide?
The InChIKey is NFMGUHSYCJUAKK-SXALQYHSSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-4-10-21(28-23(30)19(5-2)26-3)25(32)29-16-9-15-22(29)24(31)27-20-14-8-12-17-11-6-7-13-18(17)20/h1,6-7,11,13,19,21-22,26H,5,8-10,12,14-16H2,2-3H3,(H,28,30)/b27-20+/t19-,21-,22-/m0/s1.
What are the key properties of (2S)-N-(3,4-dihydro-2H-naphthalen-1-ylidene)-1-[(2S)-2-[[(2S)-2-(methylamino)butanoyl]amino]pent-4-ynoyl]pyrrolidine-2-carboxamide?
(2S)-N-(3,4-dihydro-2H-naphthalen-1-ylidene)-1-[(2S)-2-[[(2S)-2-(methylamino)butanoyl]amino]pent-4-ynoyl]pyrrolidine-2-carboxamide has a molecular weight of 436.56 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3,4-dihydro-2H-naphthalen-1-ylidene)-1-[(2S)-2-[[(2S)-2-(methylamino)butanoyl]amino]pent-4-ynoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 143584534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).