(2S,3S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoic acid

C43H67N15O17 — CID 52919584

About (2S,3S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoic acid (PubChem CID 52919584) has the molecular formula C43H67N15O17 and a molecular weight of 1066.10 g/mol. Its IUPAC name is (2S,3S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S,3S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
• PubChem CID: 52919584
• Molecular Formula: C43H67N15O17
• Molecular Weight: 1066.10 g/mol
• Exact Mass: 1065.48
• IUPAC Name: (2S,3S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)O
• InChI: InChI=1S/C43H67N15O17/c1-4-19(2)34(42(74)75)58-32(64)17-51-37(69)26(13-29(45)61)55-35(67)20(3)52-40(72)28(15-33(65)66)57-39(71)24(6-5-11-49-43(47)48)54-41(73)25(12-21-7-9-22(60)10-8-21)53-31(63)16-50-38(70)27(14-30(46)62)56-36(68)23(44)18-59/h7-10,19-20,23-28,34,59-60H,4-6,11-18,44H2,1-3H3,(H2,45,61)(H2,46,62)(H,50,70)(H,51,69)(H,52,72)(H,53,63)(H,54,73)(H,55,67)(H,56,68)(H,57,71)(H,58,64)(H,65,66)(H,74,75)(H4,47,48,49)/t19-,20-,23-,24-,25-,26-,27-,28-,34-/m0/s1
• InChIKey: LAJDFZXNECBJEW-AOTDLSFFSA-N
• XLogP: -8.69
• TPSA: 553.56 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 17
• Rotatable Bonds: 34
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1066.10
LogP ≤ 5	-8.69
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'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoic acid?

The IUPAC name of (2S,3S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoic acid (CID 52919584) is (2S,3S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoic acid.

What is the SMILES notation for (2S,3S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoic acid?

The canonical SMILES for (2S,3S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)CO)C(=O)O.

What is the InChIKey of (2S,3S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoic acid?

The InChIKey is LAJDFZXNECBJEW-AOTDLSFFSA-N. The full InChI is InChI=1S/C43H67N15O17/c1-4-19(2)34(42(74)75)58-32(64)17-51-37(69)26(13-29(45)61)55-35(67)20(3)52-40(72)28(15-33(65)66)57-39(71)24(6-5-11-49-43(47)48)54-41(73)25(12-21-7-9-22(60)10-8-21)53-31(63)16-50-38(70)27(14-30(46)62)56-36(68)23(44)18-59/h7-10,19-20,23-28,34,59-60H,4-6,11-18,44H2,1-3H3,(H2,45,61)(H2,46,62)(H,50,70)(H,51,69)(H,52,72)(H,53,63)(H,54,73)(H,55,67)(H,56,68)(H,57,71)(H,58,64)(H,65,66)(H,74,75)(H4,47,48,49)/t19-,20-,23-,24-,25-,26-,27-,28-,34-/m0/s1.

What are the key properties of (2S,3S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoic acid?

(2S,3S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoic acid has a molecular weight of 1066.10 g/mol, XLogP of -8.69, 34 rotatable bonds, 18 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 52919584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).