(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoic acid

C64H110N28O25 — CID 175734317

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoic acid (PubChem CID 175734317) has the molecular formula C64H110N28O25 and a molecular weight of 1671.75 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoic acid
• PubChem CID: 175734317
• Molecular Formula: C64H110N28O25
• Molecular Weight: 1671.75 g/mol
• Exact Mass: 1670.82
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoic acid
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](C)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](C)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)N)C(=O)O
• InChI: InChI=1S/C64H110N28O25/c1-25(65)45(101)89-37(21-41(93)94)56(112)82-30(6)50(106)91-39(23-43(97)98)58(114)84-32(8)52(108)92-40(24-44(99)100)59(115)83-31(7)51(107)90-38(22-42(95)96)57(113)81-28(4)48(104)87-34(14-10-18-75-62(68)69)54(110)79-26(2)46(102)85-33(13-9-17-74-61(66)67)53(109)78-27(3)47(103)86-35(15-11-19-76-63(70)71)55(111)80-29(5)49(105)88-36(60(116)117)16-12-20-77-64(72)73/h25-40H,9-24,65H2,1-8H3,(H,78,109)(H,79,110)(H,80,111)(H,81,113)(H,82,112)(H,83,115)(H,84,114)(H,85,102)(H,86,103)(H,87,104)(H,88,105)(H,89,101)(H,90,107)(H,91,106)(H,92,108)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H,116,117)(H4,66,67,74)(H4,68,69,75)(H4,70,71,76)(H4,72,73,77)/t25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-/m0/s1
• InChIKey: WGUZGNDHBVXNTN-FLFZXROJSA-N
• XLogP: -13.22
• TPSA: 896.62 Ų
• H-Bond Donors: 33
• H-Bond Acceptors: 25
• Rotatable Bonds: 55
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1671.75
LogP ≤ 5	-13.22
H-Bond Donors ≤ 5	33
H-Bond Acceptors ≤ 10	25

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'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoic acid (CID 175734317) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoic acid is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](C)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](C)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)N)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoic acid?

The InChIKey is WGUZGNDHBVXNTN-FLFZXROJSA-N. The full InChI is InChI=1S/C64H110N28O25/c1-25(65)45(101)89-37(21-41(93)94)56(112)82-30(6)50(106)91-39(23-43(97)98)58(114)84-32(8)52(108)92-40(24-44(99)100)59(115)83-31(7)51(107)90-38(22-42(95)96)57(113)81-28(4)48(104)87-34(14-10-18-75-62(68)69)54(110)79-26(2)46(102)85-33(13-9-17-74-61(66)67)53(109)78-27(3)47(103)86-35(15-11-19-76-63(70)71)55(111)80-29(5)49(105)88-36(60(116)117)16-12-20-77-64(72)73/h25-40H,9-24,65H2,1-8H3,(H,78,109)(H,79,110)(H,80,111)(H,81,113)(H,82,112)(H,83,115)(H,84,114)(H,85,102)(H,86,103)(H,87,104)(H,88,105)(H,89,101)(H,90,107)(H,91,106)(H,92,108)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H,116,117)(H4,66,67,74)(H4,68,69,75)(H4,70,71,76)(H4,72,73,77)/t25-,26-,27-,28-,29-,30-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoic acid has a molecular weight of 1671.75 g/mol, XLogP of -13.22, 55 rotatable bonds, 33 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoic acid is sourced from PubChem (CID 175734317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).