(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[[2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid

C57H99N17O20 — CID 174801840

About (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[[2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[[2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid (PubChem CID 174801840) has the molecular formula C57H99N17O20 and a molecular weight of 1342.52 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[[2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[[2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 174801840
• Molecular Formula: C57H99N17O20
• Molecular Weight: 1342.52 g/mol
• Exact Mass: 1341.73
• IUPAC Name: (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[[2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(C)C)C(C)C)C(=O)O
• InChI: InChI=1S/C57H99N17O20/c1-27(2)21-36(49(86)64-26-41(77)67-33(14-12-20-62-57(60)61)51(88)72-38(56(93)94)22-28(3)4)70-47(84)31(9)66-50(87)34(15-17-42(78)79)68-40(76)25-63-39(75)24-65-54(91)45(29(5)6)74-52(89)35(16-18-43(80)81)69-53(90)37(23-44(82)83)71-55(92)46(30(7)8)73-48(85)32(59)13-10-11-19-58/h27-38,45-46H,10-26,58-59H2,1-9H3,(H,63,75)(H,64,86)(H,65,91)(H,66,87)(H,67,77)(H,68,76)(H,69,90)(H,70,84)(H,71,92)(H,72,88)(H,73,85)(H,74,89)(H,78,79)(H,80,81)(H,82,83)(H,93,94)(H4,60,61,62)/t31-,32-,33-,34-,35-,36-,37-,38-,45-,46-/m0/s1
• InChIKey: GSBFLCFLKPSSLV-YOXQEYADSA-N
• XLogP: -6.08
• TPSA: 614.84 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 19
• Rotatable Bonds: 47
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1342.52
LogP ≤ 5	-6.08
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	19

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)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[[2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[[2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid (CID 174801840) is (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[[2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[[2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[[2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(=O)O)NC(=O)CNC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(C)C)C(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[[2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid?

The InChIKey is GSBFLCFLKPSSLV-YOXQEYADSA-N. The full InChI is InChI=1S/C57H99N17O20/c1-27(2)21-36(49(86)64-26-41(77)67-33(14-12-20-62-57(60)61)51(88)72-38(56(93)94)22-28(3)4)70-47(84)31(9)66-50(87)34(15-17-42(78)79)68-40(76)25-63-39(75)24-65-54(91)45(29(5)6)74-52(89)35(16-18-43(80)81)69-53(90)37(23-44(82)83)71-55(92)46(30(7)8)73-48(85)32(59)13-10-11-19-58/h27-38,45-46H,10-26,58-59H2,1-9H3,(H,63,75)(H,64,86)(H,65,91)(H,66,87)(H,67,77)(H,68,76)(H,69,90)(H,70,84)(H,71,92)(H,72,88)(H,73,85)(H,74,89)(H,78,79)(H,80,81)(H,82,83)(H,93,94)(H4,60,61,62)/t31-,32-,33-,34-,35-,36-,37-,38-,45-,46-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[[2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[[2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 1342.52 g/mol, XLogP of -6.08, 47 rotatable bonds, 20 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[2-[[2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]butanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]butanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 174801840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).