(2S)-2-[[(2S)-2-[[(2S)-1-[(2R,5S)-5-[[(2R,5S)-5-[[(2R)-6-amino-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxohexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide

C64H88N14O11 — CID 159704696

About (2S)-2-[[(2S)-2-[[(2S)-1-[(2R,5S)-5-[[(2R,5S)-5-[[(2R)-6-amino-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxohexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide

(2S)-2-[[(2S)-2-[[(2S)-1-[(2R,5S)-5-[[(2R,5S)-5-[[(2R)-6-amino-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxohexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide (PubChem CID 159704696) has the molecular formula C64H88N14O11 and a molecular weight of 1229.49 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-1-[(2R,5S)-5-[[(2R,5S)-5-[[(2R)-6-amino-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxohexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2R,5S)-5-[[(2R,5S)-5-[[(2R)-6-amino-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxohexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide
• PubChem CID: 159704696
• Molecular Formula: C64H88N14O11
• Molecular Weight: 1229.49 g/mol
• Exact Mass: 1228.68
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-1-[(2R,5S)-5-[[(2R,5S)-5-[[(2R)-6-amino-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxohexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide
• SMILES: CC(C)C[C@H](CC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@@H](CC(=O)CCN)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
• InChI: InChI=1S/C64H88N14O11/c1-38(2)30-44(36-55(82)51(34-42-16-8-15-41-14-6-7-18-48(41)42)76-59(86)45(33-47(80)25-26-65)31-40-21-23-46(79)24-22-40)58(85)75-50(32-39-12-4-3-5-13-39)54(81)35-43(17-9-27-72-63(68)69)62(89)78-29-11-20-53(78)61(88)74-49(19-10-28-73-64(70)71)60(87)77-52(57(67)84)37-56(66)83/h3-8,12-16,18,21-24,38,43-45,49-53,79H,9-11,17,19-20,25-37,65H2,1-2H3,(H2,66,83)(H2,67,84)(H,74,88)(H,75,85)(H,76,86)(H,77,87)(H4,68,69,72)(H4,70,71,73)/t43-,44-,45-,49+,50+,51+,52+,53+/m1/s1
• InChIKey: MYBFZYUBDFXMPS-CXRUFIRYSA-N
• XLogP: 1.09
• TPSA: 449.15 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 14
• Rotatable Bonds: 38
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1229.49
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	14

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)-1-[(2R,5S)-5-[[(2R,5S)-5-[[(2R)-6-amino-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxohexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-1-[(2R,5S)-5-[[(2R,5S)-5-[[(2R)-6-amino-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxohexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide (CID 159704696) is (2S)-2-[[(2S)-2-[[(2S)-1-[(2R,5S)-5-[[(2R,5S)-5-[[(2R)-6-amino-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxohexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-1-[(2R,5S)-5-[[(2R,5S)-5-[[(2R)-6-amino-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxohexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-1-[(2R,5S)-5-[[(2R,5S)-5-[[(2R)-6-amino-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxohexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide is CC(C)C[C@H](CC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)[C@@H](CC(=O)CCN)Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-1-[(2R,5S)-5-[[(2R,5S)-5-[[(2R)-6-amino-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxohexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide?

The InChIKey is MYBFZYUBDFXMPS-CXRUFIRYSA-N. The full InChI is InChI=1S/C64H88N14O11/c1-38(2)30-44(36-55(82)51(34-42-16-8-15-41-14-6-7-18-48(41)42)76-59(86)45(33-47(80)25-26-65)31-40-21-23-46(79)24-22-40)58(85)75-50(32-39-12-4-3-5-13-39)54(81)35-43(17-9-27-72-63(68)69)62(89)78-29-11-20-53(78)61(88)74-49(19-10-28-73-64(70)71)60(87)77-52(57(67)84)37-56(66)83/h3-8,12-16,18,21-24,38,43-45,49-53,79H,9-11,17,19-20,25-37,65H2,1-2H3,(H2,66,83)(H2,67,84)(H,74,88)(H,75,85)(H,76,86)(H,77,87)(H4,68,69,72)(H4,70,71,73)/t43-,44-,45-,49+,50+,51+,52+,53+/m1/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-1-[(2R,5S)-5-[[(2R,5S)-5-[[(2R)-6-amino-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxohexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide?

(2S)-2-[[(2S)-2-[[(2S)-1-[(2R,5S)-5-[[(2R,5S)-5-[[(2R)-6-amino-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxohexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide has a molecular weight of 1229.49 g/mol, XLogP of 1.09, 38 rotatable bonds, 12 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-1-[(2R,5S)-5-[[(2R,5S)-5-[[(2R)-6-amino-2-[(4-hydroxyphenyl)methyl]-4-oxohexanoyl]amino]-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxohexanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide is sourced from PubChem (CID 159704696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).