(2S,4S)-4-amino-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide

C24H33N5O3 — CID 90121123

IUPAC(2S,4S)-4-amino-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](N)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C24H33N5O3/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,7-8,10,12-14,25H2,2-3H3,(H,27,31)(H,28,30)/t15-,17-,19+,20-,21-/m0/s1
InChIKeySWVWKKMEXUTGQX-VPOJOSCRSA-N
MW439.56 g/mol
LogP0.22
Rot. Bonds7

About (2S,4S)-4-amino-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-amino-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 90121123) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is (2S,4S)-4-amino-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-amino-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
PubChem CID90121123
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC Name(2S,4S)-4-amino-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](N)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21
InChIInChI=1S/C24H33N5O3/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,7-8,10,12-14,25H2,2-3H3,(H,27,31)(H,28,30)/t15-,17-,19+,20-,21-/m0/s1
InChIKeySWVWKKMEXUTGQX-VPOJOSCRSA-N
XLogP0.22
TPSA116.56 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[2-(methylamino)propanoylamino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 87173153
2-N,6-N-bis[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyridine-2,6-dicarboxamide
CID 25158613
5-N-[(3S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-2-N-[(3S,5S)-1-[(2R)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyrazine-2,5-dicarboxamide
CID 53233262
(2S,4S)-4-amino-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride
CID 162099724
1-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-enoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-3-N-[(3S,5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]benzene-1,3-dicarboxamide
CID 88912861
5-N-[(3S,5S)-1-[(2S)-2-[[(3S)-3-(methylamino)butan-2-yl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]-2-N-[(5S)-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-5-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-3-yl]pyrazine-2,5-dicarboxamide
CID 123874494
(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
(2S,4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-ethyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 152988283
(4S)-1-[(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]-4-ethyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide
CID 178083801
(2R,4R)-4-hydrazinyl-1-[(2R)-2-[[(2R)-2-(methylamino)propanoyl]amino]propanoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide
CID 162747706
(2S,4S)-1-[(2S,9S)-10-[(2S,4S)-4-benzamido-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-2,9-bis[[(2S)-2-(methylamino)propanoyl]amino]-10-oxodeca-4,6-diynoyl]-4-(1-phenylethylamino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide;dihydrochloride
CID 159677938
(2S,4S)-4-benzamido-1-[(2S,9S)-10-[(2S,4S)-4-benzamido-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]pyrrolidin-1-yl]-9-[[(2S)-2-(methylamino)butanoyl]amino]-2-[[(2S)-2-(methylamino)propanoyl]amino]-10-oxodeca-4,6-diynoyl]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pyrrolidine-2-carboxamide;dihydrochloride
CID 53233370

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-amino-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-amino-1-[(2S)-2-[[(2S)-2-(methylamino)propanoyl]amino]pent-4-ynoyl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]pyrrolidine-2-carboxamide (CID 90121123) is (2S,4S)-4-amino-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-amino-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-amino-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](N)C[C@H]1C(=O)N[C@@H]1CCCc2ccccc21.
What is the InChIKey of (2S,4S)-4-amino-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 SWVWKKMEXUTGQX-VPOJOSCRSA-N. The full InChI is InChI=1S/C24H33N5O3/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,7-8,10,12-14,25H2,2-3H3,(H,27,31)(H,28,30)/t15-,17-,19+,20-,21-/m0/s1.
What are the key properties of (2S,4S)-4-amino-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-amino-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 439.56 g/mol, XLogP of 0.22, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-amino-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 90121123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).