methyl (2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)octanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C39H64N6O12 — CID 145435547

About methyl (2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)octanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl (2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)octanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 145435547) has the molecular formula C39H64N6O12 and a molecular weight of 808.97 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)octanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)octanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 145435547
• Molecular Formula: C39H64N6O12
• Molecular Weight: 808.97 g/mol
• Exact Mass: 808.46
• IUPAC Name: methyl (2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)octanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: CCCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)OC)[C@@H](C)O
• InChI: InChI=1S/C39H64N6O12/c1-10-11-12-16-19-27(44-37(53)55-24-26-17-14-13-15-18-26)31(47)42-28(20-22-40-35(51)56-38(3,4)5)32(48)45-30(25(2)46)33(49)43-29(34(50)54-9)21-23-41-36(52)57-39(6,7)8/h13-15,17-18,25,27-30,46H,10-12,16,19-24H2,1-9H3,(H,40,51)(H,41,52)(H,42,47)(H,43,49)(H,44,53)(H,45,48)/t25-,27+,28+,29+,30+/m1/s1
• InChIKey: CJMSTFSYVSIALV-KMMGOQOWSA-N
• XLogP: 3.09
• TPSA: 248.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.97
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	12

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,3R)-3-hydroxy-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)octanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of methyl (2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)octanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 145435547) is methyl (2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)octanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)octanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The canonical SMILES for methyl (2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)octanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CCCCCC[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCNC(=O)OC(C)(C)C)C(=O)OC)[C@@H](C)O.

What is the InChIKey of methyl (2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)octanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is CJMSTFSYVSIALV-KMMGOQOWSA-N. The full InChI is InChI=1S/C39H64N6O12/c1-10-11-12-16-19-27(44-37(53)55-24-26-17-14-13-15-18-26)31(47)42-28(20-22-40-35(51)56-38(3,4)5)32(48)45-30(25(2)46)33(49)43-29(34(50)54-9)21-23-41-36(52)57-39(6,7)8/h13-15,17-18,25,27-30,46H,10-12,16,19-24H2,1-9H3,(H,40,51)(H,41,52)(H,42,47)(H,43,49)(H,44,53)(H,45,48)/t25-,27+,28+,29+,30+/m1/s1.

What are the key properties of methyl (2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)octanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

methyl (2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)octanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 808.97 g/mol, XLogP of 3.09, 22 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S,3R)-3-hydroxy-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[[(2S)-2-(phenylmethoxycarbonylamino)octanoyl]amino]butanoyl]amino]butanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 145435547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).