(2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[[(2S)-2-azido-5-(trimethylazaniumyl)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoate

C40H66N12O8 — CID 70691046

About (2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[[(2S)-2-azido-5-(trimethylazaniumyl)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoate

(2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[[(2S)-2-azido-5-(trimethylazaniumyl)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoate (PubChem CID 70691046) has the molecular formula C40H66N12O8 and a molecular weight of 843.04 g/mol. Its IUPAC name is (2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[[(2S)-2-azido-5-(trimethylazaniumyl)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: (2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[[(2S)-2-azido-5-(trimethylazaniumyl)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoate
• PubChem CID: 70691046
• Molecular Formula: C40H66N12O8
• Molecular Weight: 843.04 g/mol
• Exact Mass: 842.51
• IUPAC Name: (2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[[(2S)-2-azido-5-(trimethylazaniumyl)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoate
• SMILES: CC[C@H](C)[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CCC[N+](C)(C)C)N=[N+]=[N-])C(=O)N[C@H](CC(C)C)C(=O)[O-]
• InChI: InChI=1S/C40H66N12O8/c1-8-25(4)33(37(57)47-31(39(59)60)22-24(2)3)48-35(55)30(23-26-15-17-27(53)18-16-26)46-36(56)32-14-10-20-51(32)38(58)29(12-9-19-44-40(41)42)45-34(54)28(49-50-43)13-11-21-52(5,6)7/h15-18,24-25,28-33H,8-14,19-23H2,1-7H3,(H9-,41,42,44,45,46,47,48,53,54,55,56,57,59,60)/t25-,28-,29+,30+,31+,32+,33+/m0/s1
• InChIKey: OTPGOUHSIXWNQB-SEDOAQPGSA-N
• XLogP: -0.07
• TPSA: 310.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 25
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.04
LogP ≤ 5	-0.07
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[[(2S)-2-azido-5-(trimethylazaniumyl)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoate?

The IUPAC name of (2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[[(2S)-2-azido-5-(trimethylazaniumyl)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoate (CID 70691046) is (2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[[(2S)-2-azido-5-(trimethylazaniumyl)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoate.

What is the SMILES notation for (2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[[(2S)-2-azido-5-(trimethylazaniumyl)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoate?

The canonical SMILES for (2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[[(2S)-2-azido-5-(trimethylazaniumyl)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoate is CC[C@H](C)[C@@H](NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CCC[N+](C)(C)C)N=[N+]=[N-])C(=O)N[C@H](CC(C)C)C(=O)[O-].

What is the InChIKey of (2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[[(2S)-2-azido-5-(trimethylazaniumyl)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoate?

The InChIKey is OTPGOUHSIXWNQB-SEDOAQPGSA-N. The full InChI is InChI=1S/C40H66N12O8/c1-8-25(4)33(37(57)47-31(39(59)60)22-24(2)3)48-35(55)30(23-26-15-17-27(53)18-16-26)46-36(56)32-14-10-20-51(32)38(58)29(12-9-19-44-40(41)42)45-34(54)28(49-50-43)13-11-21-52(5,6)7/h15-18,24-25,28-33H,8-14,19-23H2,1-7H3,(H9-,41,42,44,45,46,47,48,53,54,55,56,57,59,60)/t25-,28-,29+,30+,31+,32+,33+/m0/s1.

What are the key properties of (2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[[(2S)-2-azido-5-(trimethylazaniumyl)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoate?

(2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[[(2S)-2-azido-5-(trimethylazaniumyl)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoate has a molecular weight of 843.04 g/mol, XLogP of -0.07, 25 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[[(2S)-2-azido-5-(trimethylazaniumyl)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 70691046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).