(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

C24H31FN4O3 — CID 88912880

IUPAC(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
SMILESC#CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](F)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C24H31FN4O3/c1-4-8-20(28-22(30)15(2)26-3)24(32)29-14-17(25)13-21(29)23(31)27-19-12-7-10-16-9-5-6-11-18(16)19/h1,5-6,9,11,15,17,19-21,26H,7-8,10,12-14H2,2-3H3,(H,27,31)(H,28,30)/t15-,17-,19+,20-,21-/m0/s1
InChIKeyHNGPZRBOEGFAQF-VPOJOSCRSA-N
MW442.54 g/mol
LogP1.24
Rot. Bonds7

About (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

(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 (PubChem CID 88912880) has the molecular formula C24H31FN4O3 and a molecular weight of 442.54 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID88912880
Molecular FormulaC24H31FN4O3
Molecular Weight442.54 g/mol
Exact Mass442.24
IUPAC Name(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
SMILESC#CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](F)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C24H31FN4O3/c1-4-8-20(28-22(30)15(2)26-3)24(32)29-14-17(25)13-21(29)23(31)27-19-12-7-10-16-9-5-6-11-18(16)19/h1,5-6,9,11,15,17,19-21,26H,7-8,10,12-14H2,2-3H3,(H,27,31)(H,28,30)/t15-,17-,19+,20-,21-/m0/s1
InChIKeyHNGPZRBOEGFAQF-VPOJOSCRSA-N
XLogP1.24
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.54
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C#CC[C@H](NC(=O)[C@H](C)NC)C(=O)N1C[C@@H](F)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21.
What is the InChIKey of (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?
The InChIKey is HNGPZRBOEGFAQF-VPOJOSCRSA-N. The full InChI is InChI=1S/C24H31FN4O3/c1-4-8-20(28-22(30)15(2)26-3)24(32)29-14-17(25)13-21(29)23(31)27-19-12-7-10-16-9-5-6-11-18(16)19/h1,5-6,9,11,15,17,19-21,26H,7-8,10,12-14H2,2-3H3,(H,27,31)(H,28,30)/t15-,17-,19+,20-,21-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 442.54 g/mol, XLogP of 1.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 88912880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).