methyl (2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[[(2S)-3-methyl-2-[6-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoylamino]butanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoate

C73H124N14O17S — CID 10582373

About methyl (2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[[(2S)-3-methyl-2-[6-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoylamino]butanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[[(2S)-3-methyl-2-[6-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoylamino]butanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoate (PubChem CID 10582373) has the molecular formula C73H124N14O17S and a molecular weight of 1501.94 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[[(2S)-3-methyl-2-[6-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoylamino]butanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[[(2S)-3-methyl-2-[6-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoylamino]butanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoate
• PubChem CID: 10582373
• Molecular Formula: C73H124N14O17S
• Molecular Weight: 1501.94 g/mol
• Exact Mass: 1500.90
• IUPAC Name: methyl (2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[[(2S)-3-methyl-2-[6-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoylamino]butanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoate
• SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C
• InChI: InChI=1S/C73H124N14O17S/c1-39(2)36-50(79-58(90)45(12)76-65(97)56(43(9)10)85-69(101)73(20,21)87-63(95)51(37-40(3)4)80-57(89)44(11)75-62(94)49(33-35-105-23)82-70(102)104-71(15,16)17)61(93)74-34-29-25-28-32-53(88)83-54(41(5)6)64(96)78-47(14)60(92)86-72(18,19)68(100)84-55(42(7)8)66(98)77-46(13)59(91)81-52(67(99)103-22)38-48-30-26-24-27-31-48/h24,26-27,30-31,39-47,49-52,54-56H,25,28-29,32-38H2,1-23H3,(H,74,93)(H,75,94)(H,76,97)(H,77,98)(H,78,96)(H,79,90)(H,80,89)(H,81,91)(H,82,102)(H,83,88)(H,84,100)(H,85,101)(H,86,92)(H,87,95)/t44-,45-,46-,47-,49-,50-,51-,52-,54-,55-,56-/m0/s1
• InChIKey: HEHNFDRUJGOENT-MGDONDHJSA-N
• XLogP: 2.50
• TPSA: 442.93 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 18
• Rotatable Bonds: 44
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1501.94
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	18

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)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[[(2S)-3-methyl-2-[6-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoylamino]butanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[[(2S)-3-methyl-2-[6-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoylamino]butanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoate (CID 10582373) is methyl (2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[[(2S)-3-methyl-2-[6-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoylamino]butanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[[(2S)-3-methyl-2-[6-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoylamino]butanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[[(2S)-3-methyl-2-[6-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoylamino]butanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)C(C)(C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCSC)NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(C)C.

What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[[(2S)-3-methyl-2-[6-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoylamino]butanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoate?

The InChIKey is HEHNFDRUJGOENT-MGDONDHJSA-N. The full InChI is InChI=1S/C73H124N14O17S/c1-39(2)36-50(79-58(90)45(12)76-65(97)56(43(9)10)85-69(101)73(20,21)87-63(95)51(37-40(3)4)80-57(89)44(11)75-62(94)49(33-35-105-23)82-70(102)104-71(15,16)17)61(93)74-34-29-25-28-32-53(88)83-54(41(5)6)64(96)78-47(14)60(92)86-72(18,19)68(100)84-55(42(7)8)66(98)77-46(13)59(91)81-52(67(99)103-22)38-48-30-26-24-27-31-48/h24,26-27,30-31,39-47,49-52,54-56H,25,28-29,32-38H2,1-23H3,(H,74,93)(H,75,94)(H,76,97)(H,77,98)(H,78,96)(H,79,90)(H,80,89)(H,81,91)(H,82,102)(H,83,88)(H,84,100)(H,85,101)(H,86,92)(H,87,95)/t44-,45-,46-,47-,49-,50-,51-,52-,54-,55-,56-/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[[(2S)-3-methyl-2-[6-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoylamino]butanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoate?

methyl (2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[[(2S)-3-methyl-2-[6-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoylamino]butanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoate has a molecular weight of 1501.94 g/mol, XLogP of 2.50, 44 rotatable bonds, 14 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-2-[[(2S)-3-methyl-2-[6-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-3-methyl-2-[[2-methyl-2-[[(2S)-4-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]pentanoyl]amino]hexanoylamino]butanoyl]amino]propanoyl]amino]propanoyl]amino]butanoyl]amino]propanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 10582373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).