(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid

C64H109N19O19S — CID 10214278

About (2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid

(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid (PubChem CID 10214278) has the molecular formula C64H109N19O19S and a molecular weight of 1480.76 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
• PubChem CID: 10214278
• Molecular Formula: C64H109N19O19S
• Molecular Weight: 1480.76 g/mol
• Exact Mass: 1479.79
• IUPAC Name: (2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid
• SMILES: C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)O
• InChI: InChI=1S/C64H109N19O19S/c1-37(74-55(92)40(70)13-2-7-25-65)54(91)82-47(35-84)58(95)72-32-50(86)75-42(15-4-9-27-67)59(96)78-44(17-6-11-29-69)61(98)81-46(31-38-19-21-39(85)22-20-38)57(94)71-33-51(87)76-48(36-103)62(99)79-43(16-5-10-28-68)60(97)77-41(14-3-8-26-66)56(93)73-34-52(88)83-30-12-18-49(83)63(100)80-45(64(101)102)23-24-53(89)90/h19-22,37,40-49,84-85,103H,2-18,23-36,65-70H2,1H3,(H,71,94)(H,72,95)(H,73,93)(H,74,92)(H,75,86)(H,76,87)(H,77,97)(H,78,96)(H,79,99)(H,80,100)(H,81,98)(H,82,91)(H,89,90)(H,101,102)/t37-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
• InChIKey: HSFNQESXNWTFEK-FCEKNSDRSA-N
• XLogP: -7.50
• TPSA: 640.69 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 24
• Rotatable Bonds: 53
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1480.76
LogP ≤ 5	-7.50
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid (CID 10214278) is (2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid is C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CO)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?

The InChIKey is HSFNQESXNWTFEK-FCEKNSDRSA-N. The full InChI is InChI=1S/C64H109N19O19S/c1-37(74-55(92)40(70)13-2-7-25-65)54(91)82-47(35-84)58(95)72-32-50(86)75-42(15-4-9-27-67)59(96)78-44(17-6-11-29-69)61(98)81-46(31-38-19-21-39(85)22-20-38)57(94)71-33-51(87)76-48(36-103)62(99)79-43(16-5-10-28-68)60(97)77-41(14-3-8-26-66)56(93)73-34-52(88)83-30-12-18-49(83)63(100)80-45(64(101)102)23-24-53(89)90/h19-22,37,40-49,84-85,103H,2-18,23-36,65-70H2,1H3,(H,71,94)(H,72,95)(H,73,93)(H,74,92)(H,75,86)(H,76,87)(H,77,97)(H,78,96)(H,79,99)(H,80,100)(H,81,98)(H,82,91)(H,89,90)(H,101,102)/t37-,40-,41-,42-,43-,44-,45-,46-,47-,48-,49-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid?

(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid has a molecular weight of 1480.76 g/mol, XLogP of -7.50, 53 rotatable bonds, 23 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2R)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]hexanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]pentanedioic acid is sourced from PubChem (CID 10214278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).