methyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoate

C49H55N9O8 — CID 86735034

About methyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoate

methyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoate (PubChem CID 86735034) has the molecular formula C49H55N9O8 and a molecular weight of 898.03 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoate
• PubChem CID: 86735034
• Molecular Formula: C49H55N9O8
• Molecular Weight: 898.03 g/mol
• Exact Mass: 897.42
• IUPAC Name: methyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoate
• SMILES: COC(=O)[C@@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NCc1ccccc1
• InChI: InChI=1S/C49H55N9O8/c1-33(49(63)64-2)55-46(60)43(24-39-27-51-32-54-39)57-48(62)44(30-65-28-36-14-8-4-9-15-36)58-47(61)42(22-34-18-20-40(21-19-34)66-29-37-16-10-5-11-17-37)56-45(59)41(23-38-26-50-31-53-38)52-25-35-12-6-3-7-13-35/h3-21,26-27,31-33,41-44,52H,22-25,28-30H2,1-2H3,(H,50,53)(H,51,54)(H,55,60)(H,56,59)(H,57,62)(H,58,61)/t33-,41+,42+,43+,44+/m1/s1
• InChIKey: ATRONVBLLXCEMS-ZCVDCDQHSA-N
• XLogP: 3.25
• TPSA: 230.55 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.03
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoate?

The IUPAC name of methyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoate (CID 86735034) is methyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoate.

What is the SMILES notation for methyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoate?

The canonical SMILES for methyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoate is COC(=O)[C@@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](Cc1ccc(OCc2ccccc2)cc1)NC(=O)[C@H](Cc1cnc[nH]1)NCc1ccccc1.

What is the InChIKey of methyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoate?

The InChIKey is ATRONVBLLXCEMS-ZCVDCDQHSA-N. The full InChI is InChI=1S/C49H55N9O8/c1-33(49(63)64-2)55-46(60)43(24-39-27-51-32-54-39)57-48(62)44(30-65-28-36-14-8-4-9-15-36)58-47(61)42(22-34-18-20-40(21-19-34)66-29-37-16-10-5-11-17-37)56-45(59)41(23-38-26-50-31-53-38)52-25-35-12-6-3-7-13-35/h3-21,26-27,31-33,41-44,52H,22-25,28-30H2,1-2H3,(H,50,53)(H,51,54)(H,55,60)(H,56,59)(H,57,62)(H,58,61)/t33-,41+,42+,43+,44+/m1/s1.

What are the key properties of methyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoate?

methyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoate has a molecular weight of 898.03 g/mol, XLogP of 3.25, 25 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(benzylamino)-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoyl]amino]-3-phenylmethoxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoate is sourced from PubChem (CID 86735034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).