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

C73H105N15O13 — CID 161023368

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

(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5S)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-5-[4-[3-(2-methoxyethoxy)propyl]piperazin-1-yl]-4-oxopentanoyl]amino]-2-(2-methylpropyl)-6-naphthalen-2-yl-4-oxohexanoyl]amino]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide (PubChem CID 161023368) has the molecular formula C73H105N15O13 and a molecular weight of 1400.73 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5S)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-5-[4-[3-(2-methoxyethoxy)propyl]piperazin-1-yl]-4-oxopentanoyl]amino]-2-(2-methylpropyl)-6-naphthalen-2-yl-4-oxohexanoyl]amino]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5S)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-5-[4-[3-(2-methoxyethoxy)propyl]piperazin-1-yl]-4-oxopentanoyl]amino]-2-(2-methylpropyl)-6-naphthalen-2-yl-4-oxohexanoyl]amino]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide
• PubChem CID: 161023368
• Molecular Formula: C73H105N15O13
• Molecular Weight: 1400.73 g/mol
• Exact Mass: 1399.80
• IUPAC Name: (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5S)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-5-[4-[3-(2-methoxyethoxy)propyl]piperazin-1-yl]-4-oxopentanoyl]amino]-2-(2-methylpropyl)-6-naphthalen-2-yl-4-oxohexanoyl]amino]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide
• SMILES: COCCOCCCN1CCN(CC(=O)C[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O)CC1
• InChI: InChI=1S/C73H105N15O13/c1-47(2)37-54(44-64(92)60(41-50-20-23-51-15-7-8-16-52(51)39-50)84-68(96)55(38-49-21-24-56(89)25-22-49)42-57(90)46-87-32-30-86(31-33-87)28-12-34-101-36-35-100-3)67(95)83-59(40-48-13-5-4-6-14-48)63(91)43-53(17-9-26-80-72(76)77)71(99)88-29-11-19-62(88)70(98)82-58(18-10-27-81-73(78)79)69(97)85-61(66(75)94)45-65(74)93/h4-8,13-16,20-25,39,47,53-55,58-62,89H,9-12,17-19,26-38,40-46H2,1-3H3,(H2,74,93)(H2,75,94)(H,82,98)(H,83,95)(H,84,96)(H,85,97)(H4,76,77,80)(H4,78,79,81)/t53-,54-,55-,58+,59+,60+,61+,62+/m1/s1
• InChIKey: WVTOILZLBKAJSR-YYJOYCOBSA-N
• XLogP: 1.41
• TPSA: 448.07 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 17
• Rotatable Bonds: 45
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1400.73
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	17

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

The IUPAC name of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5S)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-5-[4-[3-(2-methoxyethoxy)propyl]piperazin-1-yl]-4-oxopentanoyl]amino]-2-(2-methylpropyl)-6-naphthalen-2-yl-4-oxohexanoyl]amino]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide (CID 161023368) is (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5S)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-5-[4-[3-(2-methoxyethoxy)propyl]piperazin-1-yl]-4-oxopentanoyl]amino]-2-(2-methylpropyl)-6-naphthalen-2-yl-4-oxohexanoyl]amino]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide.

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

The canonical SMILES for (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5S)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-5-[4-[3-(2-methoxyethoxy)propyl]piperazin-1-yl]-4-oxopentanoyl]amino]-2-(2-methylpropyl)-6-naphthalen-2-yl-4-oxohexanoyl]amino]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide is COCCOCCCN1CCN(CC(=O)C[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)C[C@@H](CC(C)C)C(=O)N[C@@H](Cc2ccccc2)C(=O)C[C@@H](CCCN=C(N)N)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O)CC1.

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

The InChIKey is WVTOILZLBKAJSR-YYJOYCOBSA-N. The full InChI is InChI=1S/C73H105N15O13/c1-47(2)37-54(44-64(92)60(41-50-20-23-51-15-7-8-16-52(51)39-50)84-68(96)55(38-49-21-24-56(89)25-22-49)42-57(90)46-87-32-30-86(31-33-87)28-12-34-101-36-35-100-3)67(95)83-59(40-48-13-5-4-6-14-48)63(91)43-53(17-9-26-80-72(76)77)71(99)88-29-11-19-62(88)70(98)82-58(18-10-27-81-73(78)79)69(97)85-61(66(75)94)45-65(74)93/h4-8,13-16,20-25,39,47,53-55,58-62,89H,9-12,17-19,26-38,40-46H2,1-3H3,(H2,74,93)(H2,75,94)(H,82,98)(H,83,95)(H,84,96)(H,85,97)(H4,76,77,80)(H4,78,79,81)/t53-,54-,55-,58+,59+,60+,61+,62+/m1/s1.

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

(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5S)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-5-[4-[3-(2-methoxyethoxy)propyl]piperazin-1-yl]-4-oxopentanoyl]amino]-2-(2-methylpropyl)-6-naphthalen-2-yl-4-oxohexanoyl]amino]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide has a molecular weight of 1400.73 g/mol, XLogP of 1.41, 45 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-5-[[(2R,5S)-5-[[(2R)-2-[(4-hydroxyphenyl)methyl]-5-[4-[3-(2-methoxyethoxy)propyl]piperazin-1-yl]-4-oxopentanoyl]amino]-2-(2-methylpropyl)-6-naphthalen-2-yl-4-oxohexanoyl]amino]-4-oxo-6-phenylhexanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide is sourced from PubChem (CID 161023368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).