methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate

C49H77N7O10 — CID 134142686

About methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate

methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate (PubChem CID 134142686) has the molecular formula C49H77N7O10 and a molecular weight of 924.19 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate
• PubChem CID: 134142686
• Molecular Formula: C49H77N7O10
• Molecular Weight: 924.19 g/mol
• Exact Mass: 923.57
• IUPAC Name: methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate
• SMILES: CCN(CC)CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(CNC(=O)OC(C)(C)C)cc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](CO)C(=O)OC
• InChI: InChI=1S/C49H77N7O10/c1-13-56(14-2)26-16-15-17-37(43(60)55-40(30-57)46(63)65-12)52-45(62)38(27-31(3)4)53-41(58)32(5)51-44(61)39(54-42(59)35-22-24-36(25-23-35)48(6,7)8)28-33-18-20-34(21-19-33)29-50-47(64)66-49(9,10)11/h18-25,31-32,37-40,57H,13-17,26-30H2,1-12H3,(H,50,64)(H,51,61)(H,52,62)(H,53,58)(H,54,59)(H,55,60)/t32-,37-,38-,39-,40-/m0/s1
• InChIKey: VLYHVKRJXDXUFJ-JYICSXSCSA-N
• XLogP: 4.03
• TPSA: 233.60 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	924.19
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate (CID 134142686) is methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate is CCN(CC)CCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(CNC(=O)OC(C)(C)C)cc1)NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N[C@@H](CO)C(=O)OC.

What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate?

The InChIKey is VLYHVKRJXDXUFJ-JYICSXSCSA-N. The full InChI is InChI=1S/C49H77N7O10/c1-13-56(14-2)26-16-15-17-37(43(60)55-40(30-57)46(63)65-12)52-45(62)38(27-31(3)4)53-41(58)32(5)51-44(61)39(54-42(59)35-22-24-36(25-23-35)48(6,7)8)28-33-18-20-34(21-19-33)29-50-47(64)66-49(9,10)11/h18-25,31-32,37-40,57H,13-17,26-30H2,1-12H3,(H,50,64)(H,51,61)(H,52,62)(H,53,58)(H,54,59)(H,55,60)/t32-,37-,38-,39-,40-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate?

methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate has a molecular weight of 924.19 g/mol, XLogP of 4.03, 25 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(4-tert-butylbenzoyl)amino]-3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]propanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-6-(diethylamino)hexanoyl]amino]-3-hydroxypropanoate is sourced from PubChem (CID 134142686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).