(4S)-4-[[(2S,3R)-2-[[(2S)-3-carboxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

C51H86N14O19 — CID 175839658

About (4S)-4-[[(2S,3R)-2-[[(2S)-3-carboxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S,3R)-2-[[(2S)-3-carboxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 175839658) has the molecular formula C51H86N14O19 and a molecular weight of 1199.33 g/mol. Its IUPAC name is (4S)-4-[[(2S,3R)-2-[[(2S)-3-carboxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S,3R)-2-[[(2S)-3-carboxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 175839658
• Molecular Formula: C51H86N14O19
• Molecular Weight: 1199.33 g/mol
• Exact Mass: 1198.62
• IUPAC Name: (4S)-4-[[(2S,3R)-2-[[(2S)-3-carboxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O)C(C)C)[C@@H](C)O
• InChI: InChI=1S/C51H86N14O19/c1-8-26(6)40(64-47(79)35(22-67)62-46(78)34(21-66)61-44(76)31(17-24(2)3)59-42(74)29(53)11-9-10-15-52)49(81)60-32(19-38(72)73)45(77)65-41(27(7)68)50(82)58-30(12-13-37(70)71)43(75)63-39(25(4)5)48(80)55-16-14-36(69)57-33(51(83)84)18-28-20-54-23-56-28/h20,23-27,29-35,39-41,66-68H,8-19,21-22,52-53H2,1-7H3,(H,54,56)(H,55,80)(H,57,69)(H,58,82)(H,59,74)(H,60,81)(H,61,76)(H,62,78)(H,63,75)(H,64,79)(H,65,77)(H,70,71)(H,72,73)(H,83,84)/t26-,27+,29-,30-,31-,32-,33-,34-,35-,39-,40-,41-/m0/s1
• InChIKey: MBYYNUDOYXIZEU-IDCUDFFDSA-N
• XLogP: -6.18
• TPSA: 544.31 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 19
• Rotatable Bonds: 41
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1199.33
LogP ≤ 5	-6.18
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[[(2S,3R)-2-[[(2S)-3-carboxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S,3R)-2-[[(2S)-3-carboxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 175839658) is (4S)-4-[[(2S,3R)-2-[[(2S)-3-carboxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S,3R)-2-[[(2S)-3-carboxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S,3R)-2-[[(2S)-3-carboxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)NCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O)C(C)C)[C@@H](C)O.

What is the InChIKey of (4S)-4-[[(2S,3R)-2-[[(2S)-3-carboxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is MBYYNUDOYXIZEU-IDCUDFFDSA-N. The full InChI is InChI=1S/C51H86N14O19/c1-8-26(6)40(64-47(79)35(22-67)62-46(78)34(21-66)61-44(76)31(17-24(2)3)59-42(74)29(53)11-9-10-15-52)49(81)60-32(19-38(72)73)45(77)65-41(27(7)68)50(82)58-30(12-13-37(70)71)43(75)63-39(25(4)5)48(80)55-16-14-36(69)57-33(51(83)84)18-28-20-54-23-56-28/h20,23-27,29-35,39-41,66-68H,8-19,21-22,52-53H2,1-7H3,(H,54,56)(H,55,80)(H,57,69)(H,58,82)(H,59,74)(H,60,81)(H,61,76)(H,62,78)(H,63,75)(H,64,79)(H,65,77)(H,70,71)(H,72,73)(H,83,84)/t26-,27+,29-,30-,31-,32-,33-,34-,35-,39-,40-,41-/m0/s1.

What are the key properties of (4S)-4-[[(2S,3R)-2-[[(2S)-3-carboxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S,3R)-2-[[(2S)-3-carboxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1199.33 g/mol, XLogP of -6.18, 41 rotatable bonds, 19 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S,3R)-2-[[(2S)-3-carboxy-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(2S)-1-[[3-[[(1S)-1-carboxy-2-(1H-imidazol-5-yl)ethyl]amino]-3-oxopropyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175839658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).