(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C70H118N24O19S2 — CID 175697582

About (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 175697582) has the molecular formula C70H118N24O19S2 and a molecular weight of 1664.00 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 175697582
• Molecular Formula: C70H118N24O19S2
• Molecular Weight: 1664.00 g/mol
• Exact Mass: 1662.84
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: C[C@@H](O)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)(C)S
• InChI: InChI=1S/C70H118N24O19S2/c1-35(95)52(76)64(109)89-47(31-37-15-19-39(97)20-16-37)62(107)94-54(70(3,4)115)66(111)90-48(33-51(75)99)61(106)85-43(13-9-29-81-68(77)78)56(101)86-46(24-28-74)60(105)93-53(36(2)96)65(110)88-42(12-6-8-26-72)55(100)83-41(11-5-7-25-71)58(103)92-50(34-114)63(108)87-45(23-27-73)59(104)84-44(14-10-30-82-69(79)80)57(102)91-49(67(112)113)32-38-17-21-40(98)22-18-38/h15-22,35-36,41-50,52-54,95-98,114-115H,5-14,23-34,71-74,76H2,1-4H3,(H2,75,99)(H,83,100)(H,84,104)(H,85,106)(H,86,101)(H,87,108)(H,88,110)(H,89,109)(H,90,111)(H,91,102)(H,92,103)(H,93,105)(H,94,107)(H,112,113)(H4,77,78,81)(H4,79,80,82)/t35-,36-,41+,42-,43+,44+,45+,46+,47+,48+,49+,50+,52+,53+,54-/m1/s1
• InChIKey: AMMDNFVJZIAVTR-BLPJJECUSA-N
• XLogP: -9.55
• TPSA: 769.41 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 27
• Rotatable Bonds: 55
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1664.00
LogP ≤ 5	-9.55
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 175697582) is (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is C[C@@H](O)[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCN)C(=O)N[C@H](C(=O)N[C@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCN)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O)[C@@H](C)O)C(C)(C)S.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is AMMDNFVJZIAVTR-BLPJJECUSA-N. The full InChI is InChI=1S/C70H118N24O19S2/c1-35(95)52(76)64(109)89-47(31-37-15-19-39(97)20-16-37)62(107)94-54(70(3,4)115)66(111)90-48(33-51(75)99)61(106)85-43(13-9-29-81-68(77)78)56(101)86-46(24-28-74)60(105)93-53(36(2)96)65(110)88-42(12-6-8-26-72)55(100)83-41(11-5-7-25-71)58(103)92-50(34-114)63(108)87-45(23-27-73)59(104)84-44(14-10-30-82-69(79)80)57(102)91-49(67(112)113)32-38-17-21-40(98)22-18-38/h15-22,35-36,41-50,52-54,95-98,114-115H,5-14,23-34,71-74,76H2,1-4H3,(H2,75,99)(H,83,100)(H,84,104)(H,85,106)(H,86,101)(H,87,108)(H,88,110)(H,89,109)(H,90,111)(H,91,102)(H,92,103)(H,93,105)(H,94,107)(H,112,113)(H4,77,78,81)(H4,79,80,82)/t35-,36-,41+,42-,43+,44+,45+,46+,47+,48+,49+,50+,52+,53+,54-/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 1664.00 g/mol, XLogP of -9.55, 55 rotatable bonds, 29 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-6-amino-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 175697582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).