(2R)-2-[3-[2-[2-[5-[2-[3-[[(2S)-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-carboxy-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]amino]-3-oxo-1-(4-sulfooxyphenyl)butan-2-yl]amino]-2-oxopropoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid

C65H100N6O22S — CID 157457677

About (2R)-2-[3-[2-[2-[5-[2-[3-[[(2S)-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-carboxy-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]amino]-3-oxo-1-(4-sulfooxyphenyl)butan-2-yl]amino]-2-oxopropoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid

(2R)-2-[3-[2-[2-[5-[2-[3-[[(2S)-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-carboxy-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]amino]-3-oxo-1-(4-sulfooxyphenyl)butan-2-yl]amino]-2-oxopropoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid (PubChem CID 157457677) has the molecular formula C65H100N6O22S and a molecular weight of 1349.60 g/mol. Its IUPAC name is (2R)-2-[3-[2-[2-[5-[2-[3-[[(2S)-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-carboxy-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]amino]-3-oxo-1-(4-sulfooxyphenyl)butan-2-yl]amino]-2-oxopropoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid.

Molecular Properties

• Compound Name: (2R)-2-[3-[2-[2-[5-[2-[3-[[(2S)-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-carboxy-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]amino]-3-oxo-1-(4-sulfooxyphenyl)butan-2-yl]amino]-2-oxopropoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid
• PubChem CID: 157457677
• Molecular Formula: C65H100N6O22S
• Molecular Weight: 1349.60 g/mol
• Exact Mass: 1348.66
• IUPAC Name: (2R)-2-[3-[2-[2-[5-[2-[3-[[(2S)-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-carboxy-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]amino]-3-oxo-1-(4-sulfooxyphenyl)butan-2-yl]amino]-2-oxopropoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid
• SMILES: CCCC[C@H](NCC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NCC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CCC(CC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C65H100N6O22S/c1-4-5-24-54(63(82)71(3)57(42-61(79)80)64(83)70(2)56(62(66)81)40-47-20-15-14-16-21-47)69-44-58(75)55(39-48-26-29-53(30-27-48)93-94(86,87)88)68-43-52(74)46-92-37-35-89-33-19-23-51(73)45-91-38-36-90-34-32-67-59(76)31-28-49(65(84)85)41-50(72)22-17-12-10-8-6-7-9-11-13-18-25-60(77)78/h14-16,20-21,26-27,29-30,49,54-57,68-69H,4-13,17-19,22-25,28,31-46H2,1-3H3,(H2,66,81)(H,67,76)(H,77,78)(H,79,80)(H,84,85)(H,86,87,88)/t49?,54-,55-,56-,57+/m0/s1
• InChIKey: BTOAINSSAVRTEA-DUBSEILRSA-N
• XLogP: 4.25
• TPSA: 417.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 59
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1349.60
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[2-[2-[5-[2-[3-[[(2S)-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-carboxy-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]amino]-3-oxo-1-(4-sulfooxyphenyl)butan-2-yl]amino]-2-oxopropoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid?

The IUPAC name of (2R)-2-[3-[2-[2-[5-[2-[3-[[(2S)-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-carboxy-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]amino]-3-oxo-1-(4-sulfooxyphenyl)butan-2-yl]amino]-2-oxopropoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid (CID 157457677) is (2R)-2-[3-[2-[2-[5-[2-[3-[[(2S)-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-carboxy-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]amino]-3-oxo-1-(4-sulfooxyphenyl)butan-2-yl]amino]-2-oxopropoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid.

What is the SMILES notation for (2R)-2-[3-[2-[2-[5-[2-[3-[[(2S)-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-carboxy-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]amino]-3-oxo-1-(4-sulfooxyphenyl)butan-2-yl]amino]-2-oxopropoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid?

The canonical SMILES for (2R)-2-[3-[2-[2-[5-[2-[3-[[(2S)-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-carboxy-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]amino]-3-oxo-1-(4-sulfooxyphenyl)butan-2-yl]amino]-2-oxopropoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid is CCCC[C@H](NCC(=O)[C@H](Cc1ccc(OS(=O)(=O)O)cc1)NCC(=O)COCCOCCCC(=O)COCCOCCNC(=O)CCC(CC(=O)CCCCCCCCCCCCC(=O)O)C(=O)O)C(=O)N(C)[C@H](CC(=O)O)C(=O)N(C)[C@@H](Cc1ccccc1)C(N)=O.

What is the InChIKey of (2R)-2-[3-[2-[2-[5-[2-[3-[[(2S)-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-carboxy-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]amino]-3-oxo-1-(4-sulfooxyphenyl)butan-2-yl]amino]-2-oxopropoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid?

The InChIKey is BTOAINSSAVRTEA-DUBSEILRSA-N. The full InChI is InChI=1S/C65H100N6O22S/c1-4-5-24-54(63(82)71(3)57(42-61(79)80)64(83)70(2)56(62(66)81)40-47-20-15-14-16-21-47)69-44-58(75)55(39-48-26-29-53(30-27-48)93-94(86,87)88)68-43-52(74)46-92-37-35-89-33-19-23-51(73)45-91-38-36-90-34-32-67-59(76)31-28-49(65(84)85)41-50(72)22-17-12-10-8-6-7-9-11-13-18-25-60(77)78/h14-16,20-21,26-27,29-30,49,54-57,68-69H,4-13,17-19,22-25,28,31-46H2,1-3H3,(H2,66,81)(H,67,76)(H,77,78)(H,79,80)(H,84,85)(H,86,87,88)/t49?,54-,55-,56-,57+/m0/s1.

What are the key properties of (2R)-2-[3-[2-[2-[5-[2-[3-[[(2S)-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-carboxy-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]amino]-3-oxo-1-(4-sulfooxyphenyl)butan-2-yl]amino]-2-oxopropoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid?

(2R)-2-[3-[2-[2-[5-[2-[3-[[(2S)-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-carboxy-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]amino]-3-oxo-1-(4-sulfooxyphenyl)butan-2-yl]amino]-2-oxopropoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid has a molecular weight of 1349.60 g/mol, XLogP of 4.25, 59 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[2-[2-[5-[2-[3-[[(2S)-4-[[(2S)-1-[[(2R)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-methylamino]-3-carboxy-1-oxopropan-2-yl]-methylamino]-1-oxohexan-2-yl]amino]-3-oxo-1-(4-sulfooxyphenyl)butan-2-yl]amino]-2-oxopropoxy]ethoxy]-2-oxopentoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxoheptadecanedioic acid is sourced from PubChem (CID 157457677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).