methyl (2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-amino-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate;methyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butanoate;hydrochloride

C67H97ClN8O14 — CID 159504165

About methyl (2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-amino-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate;methyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butanoate;hydrochloride

methyl (2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-amino-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate;methyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butanoate;hydrochloride (PubChem CID 159504165) has the molecular formula C67H97ClN8O14 and a molecular weight of 1274.01 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-amino-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate;methyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butanoate;hydrochloride.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-amino-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate;methyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butanoate;hydrochloride
• PubChem CID: 159504165
• Molecular Formula: C67H97ClN8O14
• Molecular Weight: 1274.01 g/mol
• Exact Mass: 1272.68
• IUPAC Name: methyl (2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-amino-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate;methyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butanoate;hydrochloride
• SMILES: CC[C@H](C)[C@H](NC(=O)C[C@H](NC(=O)OCc1ccccc1)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C.CC[C@H](C)[C@H](NC(=O)C[C@H](NC(=O)OCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)OC)C(C)C.Cl
• InChI: InChI=1S/C36H52N4O8.C31H44N4O6.ClH/c1-9-24(4)31(32(42)40-30(23(2)3)33(43)46-8)39-29(41)21-28(37-34(44)47-22-26-18-14-11-15-19-26)27(20-25-16-12-10-13-17-25)38-35(45)48-36(5,6)7;1-6-21(4)28(29(37)35-27(20(2)3)30(38)40-5)34-26(36)18-25(24(32)17-22-13-9-7-10-14-22)33-31(39)41-19-23-15-11-8-12-16-23;/h10-19,23-24,27-28,30-31H,9,20-22H2,1-8H3,(H,37,44)(H,38,45)(H,39,41)(H,40,42);7-16,20-21,24-25,27-28H,6,17-19,32H2,1-5H3,(H,33,39)(H,34,36)(H,35,37);1H/t24-,27-,28-,30-,31-;21-,24-,25-,27-,28-;/m00./s1
• InChIKey: ZOPAOMPBEPAHTC-UGBZMKLBSA-N
• XLogP: 8.16
• TPSA: 310.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 31
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1274.01
LogP ≤ 5	8.16
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-amino-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate;methyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butanoate;hydrochloride?

The IUPAC name of methyl (2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-amino-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate;methyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butanoate;hydrochloride (CID 159504165) is methyl (2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-amino-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate;methyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butanoate;hydrochloride.

What is the SMILES notation for methyl (2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-amino-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate;methyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butanoate;hydrochloride?

The canonical SMILES for methyl (2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-amino-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate;methyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butanoate;hydrochloride is CC[C@H](C)[C@H](NC(=O)C[C@H](NC(=O)OCc1ccccc1)[C@@H](N)Cc1ccccc1)C(=O)N[C@H](C(=O)OC)C(C)C.CC[C@H](C)[C@H](NC(=O)C[C@H](NC(=O)OCc1ccccc1)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)OC)C(C)C.Cl.

What is the InChIKey of methyl (2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-amino-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate;methyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butanoate;hydrochloride?

The InChIKey is ZOPAOMPBEPAHTC-UGBZMKLBSA-N. The full InChI is InChI=1S/C36H52N4O8.C31H44N4O6.ClH/c1-9-24(4)31(32(42)40-30(23(2)3)33(43)46-8)39-29(41)21-28(37-34(44)47-22-26-18-14-11-15-19-26)27(20-25-16-12-10-13-17-25)38-35(45)48-36(5,6)7;1-6-21(4)28(29(37)35-27(20(2)3)30(38)40-5)34-26(36)18-25(24(32)17-22-13-9-7-10-14-22)33-31(39)41-19-23-15-11-8-12-16-23;/h10-19,23-24,27-28,30-31H,9,20-22H2,1-8H3,(H,37,44)(H,38,45)(H,39,41)(H,40,42);7-16,20-21,24-25,27-28H,6,17-19,32H2,1-5H3,(H,33,39)(H,34,36)(H,35,37);1H/t24-,27-,28-,30-,31-;21-,24-,25-,27-,28-;/m00./s1.

What are the key properties of methyl (2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-amino-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate;methyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butanoate;hydrochloride?

methyl (2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-amino-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate;methyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butanoate;hydrochloride has a molecular weight of 1274.01 g/mol, XLogP of 8.16, 31 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-amino-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate;methyl (2S)-3-methyl-2-[[(2S,3S)-3-methyl-2-[[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenyl-3-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]butanoate;hydrochloride is sourced from PubChem (CID 159504165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).