methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R,3R,4S)-2,4-dimethyl-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxydecanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoate

C37H67N5O10 — CID 135016303

About methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R,3R,4S)-2,4-dimethyl-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxydecanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoate

methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R,3R,4S)-2,4-dimethyl-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxydecanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoate (PubChem CID 135016303) has the molecular formula C37H67N5O10 and a molecular weight of 741.97 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R,3R,4S)-2,4-dimethyl-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxydecanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R,3R,4S)-2,4-dimethyl-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxydecanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoate
• PubChem CID: 135016303
• Molecular Formula: C37H67N5O10
• Molecular Weight: 741.97 g/mol
• Exact Mass: 741.49
• IUPAC Name: methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R,3R,4S)-2,4-dimethyl-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxydecanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoate
• SMILES: CCCCCC[C@H](C)[C@@H](OC(=O)[C@H](C)NC(=O)OC(C)(C)C)[C@@H](C)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)OC)C(C)C
• InChI: InChI=1S/C37H67N5O10/c1-14-15-16-17-18-23(6)30(51-35(48)26(9)40-36(49)52-37(10,11)12)24(7)31(44)38-20-28(43)42-29(22(4)5)33(46)41-27(19-21(2)3)32(45)39-25(8)34(47)50-13/h21-27,29-30H,14-20H2,1-13H3,(H,38,44)(H,39,45)(H,40,49)(H,41,46)(H,42,43)/t23-,24+,25-,26-,27-,29-,30+/m0/s1
• InChIKey: OJCVKPQCTKOUQJ-FIPDLHCYSA-N
• XLogP: 3.52
• TPSA: 207.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	741.97
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R,3R,4S)-2,4-dimethyl-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxydecanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoate?

The IUPAC name of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R,3R,4S)-2,4-dimethyl-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxydecanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoate (CID 135016303) is methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R,3R,4S)-2,4-dimethyl-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxydecanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R,3R,4S)-2,4-dimethyl-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxydecanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoate?

The canonical SMILES for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R,3R,4S)-2,4-dimethyl-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxydecanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoate is CCCCCC[C@H](C)[C@@H](OC(=O)[C@H](C)NC(=O)OC(C)(C)C)[C@@H](C)C(=O)NCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)OC)C(C)C.

What is the InChIKey of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R,3R,4S)-2,4-dimethyl-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxydecanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoate?

The InChIKey is OJCVKPQCTKOUQJ-FIPDLHCYSA-N. The full InChI is InChI=1S/C37H67N5O10/c1-14-15-16-17-18-23(6)30(51-35(48)26(9)40-36(49)52-37(10,11)12)24(7)31(44)38-20-28(43)42-29(22(4)5)33(46)41-27(19-21(2)3)32(45)39-25(8)34(47)50-13/h21-27,29-30H,14-20H2,1-13H3,(H,38,44)(H,39,45)(H,40,49)(H,41,46)(H,42,43)/t23-,24+,25-,26-,27-,29-,30+/m0/s1.

What are the key properties of methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R,3R,4S)-2,4-dimethyl-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxydecanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoate?

methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R,3R,4S)-2,4-dimethyl-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxydecanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoate has a molecular weight of 741.97 g/mol, XLogP of 3.52, 22 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2R,3R,4S)-2,4-dimethyl-3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]oxydecanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoate is sourced from PubChem (CID 135016303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).