(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[2-(1-adamantyl)acetyl]amino]-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-N-[(3R,8R,11S,14S)-8-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-2,10,13-trioxo-5,6-dithia-1,9,12-triazabicyclo[12.3.0]heptadecan-3-yl]butanediamide

C58H83N13O11S2 — CID 11818751

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[2-(1-adamantyl)acetyl]amino]-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-N-[(3R,8R,11S,14S)-8-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-2,10,13-trioxo-5,6-dithia-1,9,12-triazabicyclo[12.3.0]heptadecan-3-yl]butanediamide

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[2-(1-adamantyl)acetyl]amino]-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-N-[(3R,8R,11S,14S)-8-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-2,10,13-trioxo-5,6-dithia-1,9,12-triazabicyclo[12.3.0]heptadecan-3-yl]butanediamide (PubChem CID 11818751) has the molecular formula C58H83N13O11S2 and a molecular weight of 1202.52 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[2-(1-adamantyl)acetyl]amino]-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-N-[(3R,8R,11S,14S)-8-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-2,10,13-trioxo-5,6-dithia-1,9,12-triazabicyclo[12.3.0]heptadecan-3-yl]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[2-(1-adamantyl)acetyl]amino]-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-N-[(3R,8R,11S,14S)-8-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-2,10,13-trioxo-5,6-dithia-1,9,12-triazabicyclo[12.3.0]heptadecan-3-yl]butanediamide
• PubChem CID: 11818751
• Molecular Formula: C58H83N13O11S2
• Molecular Weight: 1202.52 g/mol
• Exact Mass: 1201.58
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[2-(1-adamantyl)acetyl]amino]-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-N-[(3R,8R,11S,14S)-8-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-2,10,13-trioxo-5,6-dithia-1,9,12-triazabicyclo[12.3.0]heptadecan-3-yl]butanediamide
• SMILES: CCOc1ccc(C[C@@H](NC(=O)CC23CC4CC(CC(C4)C2)C3)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]3CCCN3C2=O)C(C)C)cc1
• InChI: InChI=1S/C58H83N13O11S2/c1-4-82-38-16-14-34(15-17-38)24-40(64-47(73)29-58-26-35-20-36(27-58)22-37(21-35)28-58)51(76)66-41(23-33-10-6-5-7-11-33)53(78)70-48(32(2)3)55(80)67-42(25-46(59)72)52(77)69-44-31-84-83-30-43(49(60)74)68-50(75)39(12-8-18-63-57(61)62)65-54(79)45-13-9-19-71(45)56(44)81/h5-7,10-11,14-17,32,35-37,39-45,48H,4,8-9,12-13,18-31H2,1-3H3,(H2,59,72)(H2,60,74)(H,64,73)(H,65,79)(H,66,76)(H,67,80)(H,68,75)(H,69,77)(H,70,78)(H4,61,62,63)/t35?,36?,37?,39-,40+,41-,42-,43-,44-,45-,48-,58?/m0/s1
• InChIKey: LJNLMVZXZHJZJP-LAERCYPJSA-N
• XLogP: 0.33
• TPSA: 383.82 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1202.52
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', '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-[[(2R)-2-[[2-(1-adamantyl)acetyl]amino]-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-N-[(3R,8R,11S,14S)-8-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-2,10,13-trioxo-5,6-dithia-1,9,12-triazabicyclo[12.3.0]heptadecan-3-yl]butanediamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[2-(1-adamantyl)acetyl]amino]-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-N-[(3R,8R,11S,14S)-8-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-2,10,13-trioxo-5,6-dithia-1,9,12-triazabicyclo[12.3.0]heptadecan-3-yl]butanediamide (CID 11818751) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[2-(1-adamantyl)acetyl]amino]-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-N-[(3R,8R,11S,14S)-8-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-2,10,13-trioxo-5,6-dithia-1,9,12-triazabicyclo[12.3.0]heptadecan-3-yl]butanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[2-(1-adamantyl)acetyl]amino]-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-N-[(3R,8R,11S,14S)-8-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-2,10,13-trioxo-5,6-dithia-1,9,12-triazabicyclo[12.3.0]heptadecan-3-yl]butanediamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[2-(1-adamantyl)acetyl]amino]-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-N-[(3R,8R,11S,14S)-8-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-2,10,13-trioxo-5,6-dithia-1,9,12-triazabicyclo[12.3.0]heptadecan-3-yl]butanediamide is CCOc1ccc(C[C@@H](NC(=O)CC23CC4CC(CC(C4)C2)C3)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](C(=O)N[C@@H](CC(N)=O)C(=O)N[C@H]2CSSC[C@@H](C(N)=O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]3CCCN3C2=O)C(C)C)cc1.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[2-(1-adamantyl)acetyl]amino]-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-N-[(3R,8R,11S,14S)-8-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-2,10,13-trioxo-5,6-dithia-1,9,12-triazabicyclo[12.3.0]heptadecan-3-yl]butanediamide?

The InChIKey is LJNLMVZXZHJZJP-LAERCYPJSA-N. The full InChI is InChI=1S/C58H83N13O11S2/c1-4-82-38-16-14-34(15-17-38)24-40(64-47(73)29-58-26-35-20-36(27-58)22-37(21-35)28-58)51(76)66-41(23-33-10-6-5-7-11-33)53(78)70-48(32(2)3)55(80)67-42(25-46(59)72)52(77)69-44-31-84-83-30-43(49(60)74)68-50(75)39(12-8-18-63-57(61)62)65-54(79)45-13-9-19-71(45)56(44)81/h5-7,10-11,14-17,32,35-37,39-45,48H,4,8-9,12-13,18-31H2,1-3H3,(H2,59,72)(H2,60,74)(H,64,73)(H,65,79)(H,66,76)(H,67,80)(H,68,75)(H,69,77)(H,70,78)(H4,61,62,63)/t35?,36?,37?,39-,40+,41-,42-,43-,44-,45-,48-,58?/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[2-(1-adamantyl)acetyl]amino]-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-N-[(3R,8R,11S,14S)-8-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-2,10,13-trioxo-5,6-dithia-1,9,12-triazabicyclo[12.3.0]heptadecan-3-yl]butanediamide?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[2-(1-adamantyl)acetyl]amino]-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-N-[(3R,8R,11S,14S)-8-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-2,10,13-trioxo-5,6-dithia-1,9,12-triazabicyclo[12.3.0]heptadecan-3-yl]butanediamide has a molecular weight of 1202.52 g/mol, XLogP of 0.33, 25 rotatable bonds, 11 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[2-(1-adamantyl)acetyl]amino]-3-(4-ethoxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-N-[(3R,8R,11S,14S)-8-carbamoyl-11-[3-(diaminomethylideneamino)propyl]-2,10,13-trioxo-5,6-dithia-1,9,12-triazabicyclo[12.3.0]heptadecan-3-yl]butanediamide is sourced from PubChem (CID 11818751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).