(4R)-3-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]-1,3-thiazolidine-4-carboxamide

C18H29N7O4S — CID 175954875

About (4R)-3-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]-1,3-thiazolidine-4-carboxamide

(4R)-3-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 175954875) has the molecular formula C18H29N7O4S and a molecular weight of 439.54 g/mol. Its IUPAC name is (4R)-3-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

• Compound Name: (4R)-3-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]-1,3-thiazolidine-4-carboxamide
• PubChem CID: 175954875
• Molecular Formula: C18H29N7O4S
• Molecular Weight: 439.54 g/mol
• Exact Mass: 439.20
• IUPAC Name: (4R)-3-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]-1,3-thiazolidine-4-carboxamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN)C(=O)N1CSC[C@H]1C(N)=O
• InChI: InChI=1S/C18H29N7O4S/c1-10(2)3-13(18(29)25-9-30-7-14(25)16(20)27)24-17(28)12(23-15(26)5-19)4-11-6-21-8-22-11/h6,8,10,12-14H,3-5,7,9,19H2,1-2H3,(H2,20,27)(H,21,22)(H,23,26)(H,24,28)/t12-,13-,14-/m0/s1
• InChIKey: GBJMVYNOTYBBFB-IHRRRGAJSA-N
• XLogP: -1.69
• TPSA: 176.30 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.54
LogP ≤ 5	-1.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R)-3-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]-1,3-thiazolidine-4-carboxamide?

The IUPAC name of (4R)-3-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]-1,3-thiazolidine-4-carboxamide (CID 175954875) is (4R)-3-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]-1,3-thiazolidine-4-carboxamide.

What is the SMILES notation for (4R)-3-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]-1,3-thiazolidine-4-carboxamide?

The canonical SMILES for (4R)-3-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]-1,3-thiazolidine-4-carboxamide is CC(C)C[C@H](NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CN)C(=O)N1CSC[C@H]1C(N)=O.

What is the InChIKey of (4R)-3-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]-1,3-thiazolidine-4-carboxamide?

The InChIKey is GBJMVYNOTYBBFB-IHRRRGAJSA-N. The full InChI is InChI=1S/C18H29N7O4S/c1-10(2)3-13(18(29)25-9-30-7-14(25)16(20)27)24-17(28)12(23-15(26)5-19)4-11-6-21-8-22-11/h6,8,10,12-14H,3-5,7,9,19H2,1-2H3,(H2,20,27)(H,21,22)(H,23,26)(H,24,28)/t12-,13-,14-/m0/s1.

What are the key properties of (4R)-3-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]-1,3-thiazolidine-4-carboxamide?

(4R)-3-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 439.54 g/mol, XLogP of -1.69, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-3-[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-4-methylpentanoyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 175954875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).