(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-piperazin-1-ylacetyl)amino]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]butanediamide

C62H88N18O11 — CID 88563441

About (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-piperazin-1-ylacetyl)amino]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]butanediamide

(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-piperazin-1-ylacetyl)amino]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]butanediamide (PubChem CID 88563441) has the molecular formula C62H88N18O11 and a molecular weight of 1261.50 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-piperazin-1-ylacetyl)amino]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-piperazin-1-ylacetyl)amino]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]butanediamide
• PubChem CID: 88563441
• Molecular Formula: C62H88N18O11
• Molecular Weight: 1261.50 g/mol
• Exact Mass: 1260.69
• IUPAC Name: (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-piperazin-1-ylacetyl)amino]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]butanediamide
• SMILES: CC(C)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN1CCNCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CC(N)=O)C(N)=O
• InChI: InChI=1S/C62H88N18O11/c1-36(2)29-47(77-60(91)50(33-40-17-20-41-13-7-8-14-42(41)30-40)79-58(89)48(32-39-18-21-43(81)22-19-39)73-52(83)35-80-27-25-69-26-28-80)57(88)78-49(31-38-11-5-4-6-12-38)59(90)75-44(15-9-23-70-61(65)66)55(86)72-37(3)54(85)74-45(16-10-24-71-62(67)68)56(87)76-46(53(64)84)34-51(63)82/h4-8,11-14,17-22,30,36-37,44-50,69,81H,9-10,15-16,23-29,31-35H2,1-3H3,(H2,63,82)(H2,64,84)(H,72,86)(H,73,83)(H,74,85)(H,75,90)(H,76,87)(H,77,91)(H,78,88)(H,79,89)(H4,65,66,70)(H4,67,68,71)/t37-,44-,45-,46-,47-,48-,49-,50-/m0/s1
• InChIKey: MMPYAASZRBKZDS-LBLRQDLJSA-N
• XLogP: -3.11
• TPSA: 483.28 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 15
• Rotatable Bonds: 36
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1261.50
LogP ≤ 5	-3.11
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	15

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)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-piperazin-1-ylacetyl)amino]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]butanediamide?

The IUPAC name of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-piperazin-1-ylacetyl)amino]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]butanediamide (CID 88563441) is (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-piperazin-1-ylacetyl)amino]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]butanediamide.

What is the SMILES notation for (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-piperazin-1-ylacetyl)amino]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]butanediamide?

The canonical SMILES for (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-piperazin-1-ylacetyl)amino]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]butanediamide is CC(C)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN1CCNCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=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)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-piperazin-1-ylacetyl)amino]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]butanediamide?

The InChIKey is MMPYAASZRBKZDS-LBLRQDLJSA-N. The full InChI is InChI=1S/C62H88N18O11/c1-36(2)29-47(77-60(91)50(33-40-17-20-41-13-7-8-14-42(41)30-40)79-58(89)48(32-39-18-21-43(81)22-19-39)73-52(83)35-80-27-25-69-26-28-80)57(88)78-49(31-38-11-5-4-6-12-38)59(90)75-44(15-9-23-70-61(65)66)55(86)72-37(3)54(85)74-45(16-10-24-71-62(67)68)56(87)76-46(53(64)84)34-51(63)82/h4-8,11-14,17-22,30,36-37,44-50,69,81H,9-10,15-16,23-29,31-35H2,1-3H3,(H2,63,82)(H2,64,84)(H,72,86)(H,73,83)(H,74,85)(H,75,90)(H,76,87)(H,77,91)(H,78,88)(H,79,89)(H4,65,66,70)(H4,67,68,71)/t37-,44-,45-,46-,47-,48-,49-,50-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-piperazin-1-ylacetyl)amino]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]butanediamide?

(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-piperazin-1-ylacetyl)amino]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]butanediamide has a molecular weight of 1261.50 g/mol, XLogP of -3.11, 36 rotatable bonds, 16 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-piperazin-1-ylacetyl)amino]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]propanoyl]amino]pentanoyl]amino]butanediamide is sourced from PubChem (CID 88563441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).