2-[(2R)-2-acetamido-3-[[(2S)-3-[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate

C43H78N4O12S — CID 71764070

About 2-[(2R)-2-acetamido-3-[[(2S)-3-[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate

2-[(2R)-2-acetamido-3-[[(2S)-3-[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate (PubChem CID 71764070) has the molecular formula C43H78N4O12S and a molecular weight of 875.18 g/mol. Its IUPAC name is 2-[(2R)-2-acetamido-3-[[(2S)-3-[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate.

Molecular Properties

• Compound Name: 2-[(2R)-2-acetamido-3-[[(2S)-3-[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate
• PubChem CID: 71764070
• Molecular Formula: C43H78N4O12S
• Molecular Weight: 875.18 g/mol
• Exact Mass: 874.53
• IUPAC Name: 2-[(2R)-2-acetamido-3-[[(2S)-3-[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate
• SMILES: CCCCCCCCCCCCCCCC(=O)OCCSC[C@H](NC(C)=O)C(=O)N[C@@H](COC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)OC
• InChI: InChI=1S/C43H78N4O12S/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-26-36(49)56-28-29-60-31-35(45-32(2)48)37(50)46-34(38(51)55-9)30-57-39(52)33(47-41(54)59-43(6,7)8)25-23-24-27-44-40(53)58-42(3,4)5/h33-35H,10-31H2,1-9H3,(H,44,53)(H,45,48)(H,46,50)(H,47,54)/t33-,34-,35-/m0/s1
• InChIKey: USWJYEUKLJVTTB-IMKBVMFZSA-N
• XLogP: 7.04
• TPSA: 213.76 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 32
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	875.18
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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 2-[(2R)-2-acetamido-3-[[(2S)-3-[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate?

The IUPAC name of 2-[(2R)-2-acetamido-3-[[(2S)-3-[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate (CID 71764070) is 2-[(2R)-2-acetamido-3-[[(2S)-3-[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate.

What is the SMILES notation for 2-[(2R)-2-acetamido-3-[[(2S)-3-[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate?

The canonical SMILES for 2-[(2R)-2-acetamido-3-[[(2S)-3-[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCCSC[C@H](NC(C)=O)C(=O)N[C@@H](COC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C(=O)OC.

What is the InChIKey of 2-[(2R)-2-acetamido-3-[[(2S)-3-[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate?

The InChIKey is USWJYEUKLJVTTB-IMKBVMFZSA-N. The full InChI is InChI=1S/C43H78N4O12S/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-26-36(49)56-28-29-60-31-35(45-32(2)48)37(50)46-34(38(51)55-9)30-57-39(52)33(47-41(54)59-43(6,7)8)25-23-24-27-44-40(53)58-42(3,4)5/h33-35H,10-31H2,1-9H3,(H,44,53)(H,45,48)(H,46,50)(H,47,54)/t33-,34-,35-/m0/s1.

What are the key properties of 2-[(2R)-2-acetamido-3-[[(2S)-3-[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate?

2-[(2R)-2-acetamido-3-[[(2S)-3-[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate has a molecular weight of 875.18 g/mol, XLogP of 7.04, 32 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-acetamido-3-[[(2S)-3-[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]oxy-1-methoxy-1-oxopropan-2-yl]amino]-3-oxopropyl]sulfanylethyl hexadecanoate is sourced from PubChem (CID 71764070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).