(2S)-2-amino-N,N'-bis[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]octanediamide

C74H109N19O16 — CID 155561277

About (2S)-2-amino-N,N'-bis[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]octanediamide

(2S)-2-amino-N,N'-bis[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]octanediamide (PubChem CID 155561277) has the molecular formula C74H109N19O16 and a molecular weight of 1520.80 g/mol. Its IUPAC name is (2S)-2-amino-N,N'-bis[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]octanediamide.

Molecular Properties

• Compound Name: (2S)-2-amino-N,N'-bis[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]octanediamide
• PubChem CID: 155561277
• Molecular Formula: C74H109N19O16
• Molecular Weight: 1520.80 g/mol
• Exact Mass: 1519.83
• IUPAC Name: (2S)-2-amino-N,N'-bis[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]octanediamide
• SMILES: [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
• InChI: InChI=1S/C74H109N19O16/c1-40(2)34-57(69(106)84-42(5)64(101)89-55(62(76)99)36-44-16-24-48(94)25-17-44)92-67(104)53(13-10-32-82-73(78)79)87-71(108)59(38-46-20-28-50(96)29-21-46)86-61(98)15-9-7-8-12-52(75)66(103)91-60(39-47-22-30-51(97)31-23-47)72(109)88-54(14-11-33-83-74(80)81)68(105)93-58(35-41(3)4)70(107)85-43(6)65(102)90-56(63(77)100)37-45-18-26-49(95)27-19-45/h16-31,40-43,52-60,94-97H,7-15,32-39,75H2,1-6H3,(H2,76,99)(H2,77,100)(H,84,106)(H,85,107)(H,86,98)(H,87,108)(H,88,109)(H,89,101)(H,90,102)(H,91,103)(H,92,104)(H,93,105)(H4,78,79,82)(H4,80,81,83)/t42-,43-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1
• InChIKey: SDXFRAOZSUERSZ-DFWPTFNMSA-N
• XLogP: -1.47
• TPSA: 607.92 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 19
• Rotatable Bonds: 47
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1520.80
LogP ≤ 5	-1.47
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	19

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-amino-N,N'-bis[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]octanediamide?

The IUPAC name of (2S)-2-amino-N,N'-bis[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]octanediamide (CID 155561277) is (2S)-2-amino-N,N'-bis[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]octanediamide.

What is the SMILES notation for (2S)-2-amino-N,N'-bis[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]octanediamide?

The canonical SMILES for (2S)-2-amino-N,N'-bis[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]octanediamide is [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CCCCC[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O.

What is the InChIKey of (2S)-2-amino-N,N'-bis[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]octanediamide?

The InChIKey is SDXFRAOZSUERSZ-DFWPTFNMSA-N. The full InChI is InChI=1S/C74H109N19O16/c1-40(2)34-57(69(106)84-42(5)64(101)89-55(62(76)99)36-44-16-24-48(94)25-17-44)92-67(104)53(13-10-32-82-73(78)79)87-71(108)59(38-46-20-28-50(96)29-21-46)86-61(98)15-9-7-8-12-52(75)66(103)91-60(39-47-22-30-51(97)31-23-47)72(109)88-54(14-11-33-83-74(80)81)68(105)93-58(35-41(3)4)70(107)85-43(6)65(102)90-56(63(77)100)37-45-18-26-49(95)27-19-45/h16-31,40-43,52-60,94-97H,7-15,32-39,75H2,1-6H3,(H2,76,99)(H2,77,100)(H,84,106)(H,85,107)(H,86,98)(H,87,108)(H,88,109)(H,89,101)(H,90,102)(H,91,103)(H,92,104)(H,93,105)(H4,78,79,82)(H4,80,81,83)/t42-,43-,52-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1.

What are the key properties of (2S)-2-amino-N,N'-bis[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]octanediamide?

(2S)-2-amino-N,N'-bis[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]octanediamide has a molecular weight of 1520.80 g/mol, XLogP of -1.47, 47 rotatable bonds, 23 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-N,N'-bis[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]octanediamide is sourced from PubChem (CID 155561277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).