(2S)-2-amino-3-[3-[[4-[4-[5-[[3-[(2S)-2-amino-2-carboxyethyl]phenyl]methylsulfanyl]-2,3-dihydrotetrazol-1-yl]phenyl]-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]propanoic acid

C34H34N8O4S2 — CID 143236145

About (2S)-2-amino-3-[3-[[4-[4-[5-[[3-[(2S)-2-amino-2-carboxyethyl]phenyl]methylsulfanyl]-2,3-dihydrotetrazol-1-yl]phenyl]-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]propanoic acid

(2S)-2-amino-3-[3-[[4-[4-[5-[[3-[(2S)-2-amino-2-carboxyethyl]phenyl]methylsulfanyl]-2,3-dihydrotetrazol-1-yl]phenyl]-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]propanoic acid (PubChem CID 143236145) has the molecular formula C34H34N8O4S2 and a molecular weight of 682.83 g/mol. Its IUPAC name is (2S)-2-amino-3-[3-[[4-[4-[5-[[3-[(2S)-2-amino-2-carboxyethyl]phenyl]methylsulfanyl]-2,3-dihydrotetrazol-1-yl]phenyl]-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[3-[[4-[4-[5-[[3-[(2S)-2-amino-2-carboxyethyl]phenyl]methylsulfanyl]-2,3-dihydrotetrazol-1-yl]phenyl]-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]propanoic acid
• PubChem CID: 143236145
• Molecular Formula: C34H34N8O4S2
• Molecular Weight: 682.83 g/mol
• Exact Mass: 682.21
• IUPAC Name: (2S)-2-amino-3-[3-[[4-[4-[5-[[3-[(2S)-2-amino-2-carboxyethyl]phenyl]methylsulfanyl]-2,3-dihydrotetrazol-1-yl]phenyl]-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]propanoic acid
• SMILES: N[C@@H](Cc1cccc(CSC2=NNNN2c2ccc(-c3cccc4[nH]c(SCc5cccc(C[C@H](N)C(=O)O)c5)nc34)cc2)c1)C(=O)O
• InChI: InChI=1S/C34H34N8O4S2/c35-27(31(43)44)16-20-4-1-6-22(14-20)18-47-33-37-29-9-3-8-26(30(29)38-33)24-10-12-25(13-11-24)42-34(39-40-41-42)48-19-23-7-2-5-21(15-23)17-28(36)32(45)46/h1-15,27-28,40-41H,16-19,35-36H2,(H,37,38)(H,43,44)(H,45,46)/t27-,28-/m0/s1
• InChIKey: LUTUJDMDEYECKG-NSOVKSMOSA-N
• XLogP: 4.46
• TPSA: 194.98 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	682.83
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[3-[[4-[4-[5-[[3-[(2S)-2-amino-2-carboxyethyl]phenyl]methylsulfanyl]-2,3-dihydrotetrazol-1-yl]phenyl]-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]propanoic acid?

The IUPAC name of (2S)-2-amino-3-[3-[[4-[4-[5-[[3-[(2S)-2-amino-2-carboxyethyl]phenyl]methylsulfanyl]-2,3-dihydrotetrazol-1-yl]phenyl]-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]propanoic acid (CID 143236145) is (2S)-2-amino-3-[3-[[4-[4-[5-[[3-[(2S)-2-amino-2-carboxyethyl]phenyl]methylsulfanyl]-2,3-dihydrotetrazol-1-yl]phenyl]-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[3-[[4-[4-[5-[[3-[(2S)-2-amino-2-carboxyethyl]phenyl]methylsulfanyl]-2,3-dihydrotetrazol-1-yl]phenyl]-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-amino-3-[3-[[4-[4-[5-[[3-[(2S)-2-amino-2-carboxyethyl]phenyl]methylsulfanyl]-2,3-dihydrotetrazol-1-yl]phenyl]-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]propanoic acid is N[C@@H](Cc1cccc(CSC2=NNNN2c2ccc(-c3cccc4[nH]c(SCc5cccc(C[C@H](N)C(=O)O)c5)nc34)cc2)c1)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[3-[[4-[4-[5-[[3-[(2S)-2-amino-2-carboxyethyl]phenyl]methylsulfanyl]-2,3-dihydrotetrazol-1-yl]phenyl]-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]propanoic acid?

The InChIKey is LUTUJDMDEYECKG-NSOVKSMOSA-N. The full InChI is InChI=1S/C34H34N8O4S2/c35-27(31(43)44)16-20-4-1-6-22(14-20)18-47-33-37-29-9-3-8-26(30(29)38-33)24-10-12-25(13-11-24)42-34(39-40-41-42)48-19-23-7-2-5-21(15-23)17-28(36)32(45)46/h1-15,27-28,40-41H,16-19,35-36H2,(H,37,38)(H,43,44)(H,45,46)/t27-,28-/m0/s1.

What are the key properties of (2S)-2-amino-3-[3-[[4-[4-[5-[[3-[(2S)-2-amino-2-carboxyethyl]phenyl]methylsulfanyl]-2,3-dihydrotetrazol-1-yl]phenyl]-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]propanoic acid?

(2S)-2-amino-3-[3-[[4-[4-[5-[[3-[(2S)-2-amino-2-carboxyethyl]phenyl]methylsulfanyl]-2,3-dihydrotetrazol-1-yl]phenyl]-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]propanoic acid has a molecular weight of 682.83 g/mol, XLogP of 4.46, 13 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[3-[[4-[4-[5-[[3-[(2S)-2-amino-2-carboxyethyl]phenyl]methylsulfanyl]-2,3-dihydrotetrazol-1-yl]phenyl]-1H-benzimidazol-2-yl]sulfanylmethyl]phenyl]propanoic acid is sourced from PubChem (CID 143236145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).