(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-thiophen-2-ylpropanamide

C22H25N5O3S — CID 11604582

IUPAC(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-thiophen-2-ylpropanamide
SMILESNC(=O)[C@H](Cc1cccs1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCc1ccccc1
InChIInChI=1S/C22H25N5O3S/c23-21(29)18(12-17-7-4-10-31-17)27-22(30)19(11-16-13-24-14-25-16)26-20(28)9-8-15-5-2-1-3-6-15/h1-7,10,13-14,18-19H,8-9,11-12H2,(H2,23,29)(H,24,25)(H,26,28)(H,27,30)/t18-,19-/m0/s1
InChIKeyKSZIQWXYUXMXOA-OALUTQOASA-N
MW439.54 g/mol
LogP1.34
Rot. Bonds11

About (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-thiophen-2-ylpropanamide

(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-thiophen-2-ylpropanamide (PubChem CID 11604582) has the molecular formula C22H25N5O3S and a molecular weight of 439.54 g/mol. Its IUPAC name is (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-thiophen-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-thiophen-2-ylpropanamide
PubChem CID11604582
Molecular FormulaC22H25N5O3S
Molecular Weight439.54 g/mol
Exact Mass439.17
IUPAC Name(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-thiophen-2-ylpropanamide
SMILESNC(=O)[C@H](Cc1cccs1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCc1ccccc1
InChIInChI=1S/C22H25N5O3S/c23-21(29)18(12-17-7-4-10-31-17)27-22(30)19(11-16-13-24-14-25-16)26-20(28)9-8-15-5-2-1-3-6-15/h1-7,10,13-14,18-19H,8-9,11-12H2,(H2,23,29)(H,24,25)(H,26,28)(H,27,30)/t18-,19-/m0/s1
InChIKeyKSZIQWXYUXMXOA-OALUTQOASA-N
XLogP1.34
TPSA129.97 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-thiophen-2-ylpropanamide?
The IUPAC name of (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-thiophen-2-ylpropanamide (CID 11604582) is (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-thiophen-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-thiophen-2-ylpropanamide?
The canonical SMILES for (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-thiophen-2-ylpropanamide is NC(=O)[C@H](Cc1cccs1)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCc1ccccc1.
What is the InChIKey of (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-thiophen-2-ylpropanamide?
The InChIKey is KSZIQWXYUXMXOA-OALUTQOASA-N. The full InChI is InChI=1S/C22H25N5O3S/c23-21(29)18(12-17-7-4-10-31-17)27-22(30)19(11-16-13-24-14-25-16)26-20(28)9-8-15-5-2-1-3-6-15/h1-7,10,13-14,18-19H,8-9,11-12H2,(H2,23,29)(H,24,25)(H,26,28)(H,27,30)/t18-,19-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-thiophen-2-ylpropanamide?
(2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-thiophen-2-ylpropanamide has a molecular weight of 439.54 g/mol, XLogP of 1.34, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-3-(1H-imidazol-5-yl)-2-(3-phenylpropanoylamino)propanoyl]amino]-3-thiophen-2-ylpropanamide is sourced from PubChem (CID 11604582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).