(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-4-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-(1H-indol-3-yl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C70H115N25O18S2 — CID 175697534

About (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-4-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-(1H-indol-3-yl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]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)-4-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-(1H-indol-3-yl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 175697534) has the molecular formula C70H115N25O18S2 and a molecular weight of 1658.98 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-4-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-(1H-indol-3-yl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]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)-4-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-(1H-indol-3-yl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 175697534
• Molecular Formula: C70H115N25O18S2
• Molecular Weight: 1658.98 g/mol
• Exact Mass: 1657.83
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-4-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-(1H-indol-3-yl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]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](Cc1c[nH]c2ccccc12)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](CCN)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/C70H115N25O18S2/c1-34(96)52(76)64(109)90-47(30-37-32-83-40-12-6-5-11-39(37)40)62(107)95-54(70(3,4)115)66(111)91-48(31-51(75)99)61(106)86-42(14-9-27-81-68(77)78)55(100)87-46(22-26-74)60(105)94-53(35(2)97)65(110)89-45(21-25-73)59(104)84-41(13-7-8-23-71)57(102)93-50(33-114)63(108)88-44(20-24-72)58(103)85-43(15-10-28-82-69(79)80)56(101)92-49(67(112)113)29-36-16-18-38(98)19-17-36/h5-6,11-12,16-19,32,34-35,41-50,52-54,83,96-98,114-115H,7-10,13-15,20-31,33,71-74,76H2,1-4H3,(H2,75,99)(H,84,104)(H,85,103)(H,86,106)(H,87,100)(H,88,108)(H,89,110)(H,90,109)(H,91,111)(H,92,101)(H,93,102)(H,94,105)(H,95,107)(H,112,113)(H4,77,78,81)(H4,79,80,82)/t34-,35-,41+,42+,43+,44+,45-,46+,47+,48+,49+,50+,52+,53+,54-/m1/s1
• InChIKey: AOVHFTUGEDZPPP-HOAIQZSOSA-N
• XLogP: -9.55
• TPSA: 764.97 Ų
• H-Bond Donors: 29
• H-Bond Acceptors: 26
• Rotatable Bonds: 53
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1658.98
LogP ≤ 5	-9.55
H-Bond Donors ≤ 5	29
H-Bond Acceptors ≤ 10	26

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)-4-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-(1H-indol-3-yl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]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)-4-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-(1H-indol-3-yl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 175697534) is (2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2S)-6-amino-2-[[(2R)-4-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-(1H-indol-3-yl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]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)-4-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-(1H-indol-3-yl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]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)-4-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-(1H-indol-3-yl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]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](Cc1c[nH]c2ccccc12)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](CCN)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)-4-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-(1H-indol-3-yl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is AOVHFTUGEDZPPP-HOAIQZSOSA-N. The full InChI is InChI=1S/C70H115N25O18S2/c1-34(96)52(76)64(109)90-47(30-37-32-83-40-12-6-5-11-39(37)40)62(107)95-54(70(3,4)115)66(111)91-48(31-51(75)99)61(106)86-42(14-9-27-81-68(77)78)55(100)87-46(22-26-74)60(105)94-53(35(2)97)65(110)89-45(21-25-73)59(104)84-41(13-7-8-23-71)57(102)93-50(33-114)63(108)88-44(20-24-72)58(103)85-43(15-10-28-82-69(79)80)56(101)92-49(67(112)113)29-36-16-18-38(98)19-17-36/h5-6,11-12,16-19,32,34-35,41-50,52-54,83,96-98,114-115H,7-10,13-15,20-31,33,71-74,76H2,1-4H3,(H2,75,99)(H,84,104)(H,85,103)(H,86,106)(H,87,100)(H,88,108)(H,89,110)(H,90,109)(H,91,111)(H,92,101)(H,93,102)(H,94,105)(H,95,107)(H,112,113)(H4,77,78,81)(H4,79,80,82)/t34-,35-,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)-4-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-(1H-indol-3-yl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]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)-4-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-(1H-indol-3-yl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 1658.98 g/mol, XLogP of -9.55, 53 rotatable bonds, 29 hydrogen bond donors, and 26 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)-4-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-(1H-indol-3-yl)propanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanoyl]amino]-3-hydroxybutanoyl]amino]butanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]butanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 175697534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).