methyl (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminooctanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C31H58N6O10 — CID 145435443

About methyl (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminooctanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

methyl (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminooctanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 145435443) has the molecular formula C31H58N6O10 and a molecular weight of 674.84 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminooctanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminooctanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• PubChem CID: 145435443
• Molecular Formula: C31H58N6O10
• Molecular Weight: 674.84 g/mol
• Exact Mass: 674.42
• IUPAC Name: methyl (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminooctanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
• SMILES: CCCCCC[C@H](N)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/C31H58N6O10/c1-10-11-12-13-14-20(32)24(39)35-21(15-17-33-28(43)46-30(3,4)5)25(40)37-23(19(2)38)26(41)36-22(27(42)45-9)16-18-34-29(44)47-31(6,7)8/h19-23,38H,10-18,32H2,1-9H3,(H,33,43)(H,34,44)(H,35,39)(H,36,41)(H,37,40)/t19-,20+,21+,22+,23+/m1/s1
• InChIKey: UKXPTMQTTSRBIB-QCBQRGATSA-N
• XLogP: 1.12
• TPSA: 236.51 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	674.84
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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)-2-[[(2S)-2-[[(2S)-2-aminooctanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The IUPAC name of methyl (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminooctanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 145435443) is methyl (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminooctanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

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

The canonical SMILES for methyl (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminooctanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CCCCCC[C@H](N)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)-2-[[(2S)-2-[[(2S)-2-aminooctanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?

The InChIKey is UKXPTMQTTSRBIB-QCBQRGATSA-N. The full InChI is InChI=1S/C31H58N6O10/c1-10-11-12-13-14-20(32)24(39)35-21(15-17-33-28(43)46-30(3,4)5)25(40)37-23(19(2)38)26(41)36-22(27(42)45-9)16-18-34-29(44)47-31(6,7)8/h19-23,38H,10-18,32H2,1-9H3,(H,33,43)(H,34,44)(H,35,39)(H,36,41)(H,37,40)/t19-,20+,21+,22+,23+/m1/s1.

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

methyl (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminooctanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 674.84 g/mol, XLogP of 1.12, 19 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminooctanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-hydroxybutanoyl]amino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 145435443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).