(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid

C46H77N13O13 — CID 10306929

About (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid

(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid (PubChem CID 10306929) has the molecular formula C46H77N13O13 and a molecular weight of 1020.20 g/mol. Its IUPAC name is (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
• PubChem CID: 10306929
• Molecular Formula: C46H77N13O13
• Molecular Weight: 1020.20 g/mol
• Exact Mass: 1019.58
• IUPAC Name: (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
• SMILES: CC(C)C[C@H](NC(=O)C(N)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)O
• InChI: InChI=1S/C46H77N13O13/c1-22(2)18-30(56-42(68)34(47)23(3)4)40(66)53-25(7)38(64)58-36(26(8)60)43(69)52-21-32(62)54-29(16-13-17-50-46(48)49)39(65)51-20-33(63)55-31(19-28-14-11-10-12-15-28)41(67)59-37(27(9)61)44(70)57-35(24(5)6)45(71)72/h10-12,14-15,22-27,29-31,34-37,60-61H,13,16-21,47H2,1-9H3,(H,51,65)(H,52,69)(H,53,66)(H,54,62)(H,55,63)(H,56,68)(H,57,70)(H,58,64)(H,59,67)(H,71,72)(H4,48,49,50)/t25-,26+,27+,29-,30-,31-,34?,35-,36-,37-/m0/s1
• InChIKey: IBACFXSCVJZCEF-IWKLLCEHSA-N
• XLogP: -4.54
• TPSA: 430.08 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1020.20
LogP ≤ 5	-4.54
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	14

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,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid?

The IUPAC name of (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid (CID 10306929) is (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid.

What is the SMILES notation for (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid?

The canonical SMILES for (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid is CC(C)C[C@H](NC(=O)C(N)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CCCN=C(N)N)C(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)O.

What is the InChIKey of (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid?

The InChIKey is IBACFXSCVJZCEF-IWKLLCEHSA-N. The full InChI is InChI=1S/C46H77N13O13/c1-22(2)18-30(56-42(68)34(47)23(3)4)40(66)53-25(7)38(64)58-36(26(8)60)43(69)52-21-32(62)54-29(16-13-17-50-46(48)49)39(65)51-20-33(63)55-31(19-28-14-11-10-12-15-28)41(67)59-37(27(9)61)44(70)57-35(24(5)6)45(71)72/h10-12,14-15,22-27,29-31,34-37,60-61H,13,16-21,47H2,1-9H3,(H,51,65)(H,52,69)(H,53,66)(H,54,62)(H,55,63)(H,56,68)(H,57,70)(H,58,64)(H,59,67)(H,71,72)(H4,48,49,50)/t25-,26+,27+,29-,30-,31-,34?,35-,36-,37-/m0/s1.

What are the key properties of (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid?

(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 1020.20 g/mol, XLogP of -4.54, 31 rotatable bonds, 15 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 10306929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).