2-[[(2R)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenyl-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetic acid

C53H83N17O13S2 — CID 89264934

About 2-[[(2R)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenyl-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetic acid

2-[[(2R)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenyl-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetic acid (PubChem CID 89264934) has the molecular formula C53H83N17O13S2 and a molecular weight of 1230.49 g/mol. Its IUPAC name is 2-[[(2R)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenyl-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[(2R)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenyl-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetic acid
• PubChem CID: 89264934
• Molecular Formula: C53H83N17O13S2
• Molecular Weight: 1230.49 g/mol
• Exact Mass: 1229.58
• IUPAC Name: 2-[[(2R)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenyl-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetic acid
• SMILES: CSCC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)O)[C@H](S)c1ccccc1
• InChI: InChI=1S/C53H83N17O13S2/c1-27(2)23-33(54)45(77)69-37(24-30-15-17-32(71)18-16-30)50(82)66-34(13-9-20-60-52(56)57)47(79)63-28(3)43(75)65-36(19-22-85-5)49(81)70-41(42(84)31-11-7-6-8-12-31)51(83)67-35(14-10-21-61-53(58)59)48(80)64-29(4)44(76)68-38(25-39(55)72)46(78)62-26-40(73)74/h6-8,11-12,15-18,27-29,33-38,41-42,71,84H,9-10,13-14,19-26,54H2,1-5H3,(H2,55,72)(H,62,78)(H,63,79)(H,64,80)(H,65,75)(H,66,82)(H,67,83)(H,68,76)(H,69,77)(H,70,81)(H,73,74)(H4,56,57,60)(H4,58,59,61)/t28-,29+,33+,34+,35-,36+,37-,38-,41+,42-/m1/s1
• InChIKey: ZIELBTNHLHRPLU-BIQRBCORSA-N
• XLogP: -4.17
• TPSA: 517.34 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 17
• Rotatable Bonds: 38
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1230.49
LogP ≤ 5	-4.17
H-Bond Donors ≤ 5	18
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenyl-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetic acid?

The IUPAC name of 2-[[(2R)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenyl-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetic acid (CID 89264934) is 2-[[(2R)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenyl-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[(2R)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenyl-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetic acid?

The canonical SMILES for 2-[[(2R)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenyl-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetic acid is CSCC[C@H](NC(=O)[C@@H](C)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CC(C)C)C(=O)N[C@H](C(=O)N[C@H](CCCN=C(N)N)C(=O)N[C@@H](C)C(=O)N[C@H](CC(N)=O)C(=O)NCC(=O)O)[C@H](S)c1ccccc1.

What is the InChIKey of 2-[[(2R)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenyl-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetic acid?

The InChIKey is ZIELBTNHLHRPLU-BIQRBCORSA-N. The full InChI is InChI=1S/C53H83N17O13S2/c1-27(2)23-33(54)45(77)69-37(24-30-15-17-32(71)18-16-30)50(82)66-34(13-9-20-60-52(56)57)47(79)63-28(3)43(75)65-36(19-22-85-5)49(81)70-41(42(84)31-11-7-6-8-12-31)51(83)67-35(14-10-21-61-53(58)59)48(80)64-29(4)44(76)68-38(25-39(55)72)46(78)62-26-40(73)74/h6-8,11-12,15-18,27-29,33-38,41-42,71,84H,9-10,13-14,19-26,54H2,1-5H3,(H2,55,72)(H,62,78)(H,63,79)(H,64,80)(H,65,75)(H,66,82)(H,67,83)(H,68,76)(H,69,77)(H,70,81)(H,73,74)(H4,56,57,60)(H4,58,59,61)/t28-,29+,33+,34+,35-,36+,37-,38-,41+,42-/m1/s1.

What are the key properties of 2-[[(2R)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenyl-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetic acid?

2-[[(2R)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenyl-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetic acid has a molecular weight of 1230.49 g/mol, XLogP of -4.17, 38 rotatable bonds, 18 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2R)-4-amino-2-[[(2S)-2-[[(2R)-2-[[(2R,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-phenyl-3-sulfanylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetic acid is sourced from PubChem (CID 89264934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).