(2R)-6-amino-2-[[(2R)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid

C48H81N13O11 — CID 11766526

About (2R)-6-amino-2-[[(2R)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid

(2R)-6-amino-2-[[(2R)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid (PubChem CID 11766526) has the molecular formula C48H81N13O11 and a molecular weight of 1016.26 g/mol. Its IUPAC name is (2R)-6-amino-2-[[(2R)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2R)-6-amino-2-[[(2R)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
• PubChem CID: 11766526
• Molecular Formula: C48H81N13O11
• Molecular Weight: 1016.26 g/mol
• Exact Mass: 1015.62
• IUPAC Name: (2R)-6-amino-2-[[(2R)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid
• SMILES: CC[C@H](C)[C@@H](N)C(=O)N[C@H](CC(C)C)C(=O)NCC(=O)N[C@H](CC1CCCCC1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCCN)C(=O)O
• InChI: InChI=1S/C48H81N13O11/c1-5-28(4)40(51)46(70)61-34(22-27(2)3)41(65)55-26-39(64)56-35(23-29-12-7-6-8-13-29)43(67)57-32(15-11-21-54-48(52)53)42(66)60-37(25-38(50)63)45(69)59-36(24-30-16-18-31(62)19-17-30)44(68)58-33(47(71)72)14-9-10-20-49/h16-19,27-29,32-37,40,62H,5-15,20-26,49,51H2,1-4H3,(H2,50,63)(H,55,65)(H,56,64)(H,57,67)(H,58,68)(H,59,69)(H,60,66)(H,61,70)(H,71,72)(H4,52,53,54)/t28-,32+,33+,34+,35+,36+,37+,40+/m0/s1
• InChIKey: XEOSOKREALWOFA-ISOPTNBXSA-N
• XLogP: -1.51
• TPSA: 420.76 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 13
• Rotatable Bonds: 33
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.26
LogP ≤ 5	-1.51
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	13

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 (2R)-6-amino-2-[[(2R)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid?

The IUPAC name of (2R)-6-amino-2-[[(2R)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid (CID 11766526) is (2R)-6-amino-2-[[(2R)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid.

What is the SMILES notation for (2R)-6-amino-2-[[(2R)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid?

The canonical SMILES for (2R)-6-amino-2-[[(2R)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid is CC[C@H](C)[C@@H](N)C(=O)N[C@H](CC(C)C)C(=O)NCC(=O)N[C@H](CC1CCCCC1)C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](CCCCN)C(=O)O.

What is the InChIKey of (2R)-6-amino-2-[[(2R)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid?

The InChIKey is XEOSOKREALWOFA-ISOPTNBXSA-N. The full InChI is InChI=1S/C48H81N13O11/c1-5-28(4)40(51)46(70)61-34(22-27(2)3)41(65)55-26-39(64)56-35(23-29-12-7-6-8-13-29)43(67)57-32(15-11-21-54-48(52)53)42(66)60-37(25-38(50)63)45(69)59-36(24-30-16-18-31(62)19-17-30)44(68)58-33(47(71)72)14-9-10-20-49/h16-19,27-29,32-37,40,62H,5-15,20-26,49,51H2,1-4H3,(H2,50,63)(H,55,65)(H,56,64)(H,57,67)(H,58,68)(H,59,69)(H,60,66)(H,61,70)(H,71,72)(H4,52,53,54)/t28-,32+,33+,34+,35+,36+,37+,40+/m0/s1.

What are the key properties of (2R)-6-amino-2-[[(2R)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid?

(2R)-6-amino-2-[[(2R)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid has a molecular weight of 1016.26 g/mol, XLogP of -1.51, 33 rotatable bonds, 14 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-amino-2-[[(2R)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-[[(2R,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-cyclohexylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoic acid is sourced from PubChem (CID 11766526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).