(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide

C17H32N4O3 — CID 11450670

IUPAC(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide
SMILESCC(C)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C
InChIInChI=1S/C17H32N4O3/c1-10(2)9-19-16(23)13-7-6-8-21(13)17(24)14(11(3)4)20-15(22)12(5)18/h10-14H,6-9,18H2,1-5H3,(H,19,23)(H,20,22)/t12-,13-,14-/m0/s1
InChIKeyTWHNXFZXAMDVAL-IHRRRGAJSA-N
MW340.47 g/mol
LogP0.24
Rot. Bonds7

About (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide

(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide (PubChem CID 11450670) has the molecular formula C17H32N4O3 and a molecular weight of 340.47 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide
PubChem CID11450670
Molecular FormulaC17H32N4O3
Molecular Weight340.47 g/mol
Exact Mass340.25
IUPAC Name(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide
SMILESCC(C)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C
InChIInChI=1S/C17H32N4O3/c1-10(2)9-19-16(23)13-7-6-8-21(13)17(24)14(11(3)4)20-15(22)12(5)18/h10-14H,6-9,18H2,1-5H3,(H,19,23)(H,20,22)/t12-,13-,14-/m0/s1
InChIKeyTWHNXFZXAMDVAL-IHRRRGAJSA-N
XLogP0.24
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Tasidotin Hydrochloride
CID 11479259

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide (CID 11450670) is (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide is CC(C)CNC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N)C(C)C.
What is the InChIKey of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide?
The InChIKey is TWHNXFZXAMDVAL-IHRRRGAJSA-N. The full InChI is InChI=1S/C17H32N4O3/c1-10(2)9-19-16(23)13-7-6-8-21(13)17(24)14(11(3)4)20-15(22)12(5)18/h10-14H,6-9,18H2,1-5H3,(H,19,23)(H,20,22)/t12-,13-,14-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide?
(2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide has a molecular weight of 340.47 g/mol, XLogP of 0.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]-N-(2-methylpropyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 11450670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).