(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]propanoyl]amino]-5-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C47H78N16O16 — CID 102410379

About (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]propanoyl]amino]-5-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]propanoyl]amino]-5-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 102410379) has the molecular formula C47H78N16O16 and a molecular weight of 1123.24 g/mol. Its IUPAC name is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]propanoyl]amino]-5-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]propanoyl]amino]-5-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 102410379
• Molecular Formula: C47H78N16O16
• Molecular Weight: 1123.24 g/mol
• Exact Mass: 1122.58
• IUPAC Name: (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]propanoyl]amino]-5-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(N)=O
• InChI: InChI=1S/C47H78N16O16/c1-22(37(50)69)53-45(77)32(14-15-35(65)66)61-40(72)25(4)56-44(76)31(13-9-11-17-49)60-39(71)26(5)58-46(78)33(18-29-20-51-21-52-29)62-41(73)24(3)54-38(70)23(2)57-47(79)34(19-36(67)68)63-42(74)27(6)55-43(75)30(59-28(7)64)12-8-10-16-48/h20-27,30-34H,8-19,48-49H2,1-7H3,(H2,50,69)(H,51,52)(H,53,77)(H,54,70)(H,55,75)(H,56,76)(H,57,79)(H,58,78)(H,59,64)(H,60,71)(H,61,72)(H,62,73)(H,63,74)(H,65,66)(H,67,68)/t22-,23-,24-,25-,26-,27-,30-,31-,32-,33-,34-/m0/s1
• InChIKey: SLOXXHOSWGLGIQ-QDPMJSPRSA-N
• XLogP: -6.49
• TPSA: 518.51 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 17
• Rotatable Bonds: 37
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1123.24
LogP ≤ 5	-6.49
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	17

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)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]propanoyl]amino]-5-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]propanoyl]amino]-5-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 102410379) is (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]propanoyl]amino]-5-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]propanoyl]amino]-5-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]propanoyl]amino]-5-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is CC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(N)=O.

What is the InChIKey of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]propanoyl]amino]-5-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is SLOXXHOSWGLGIQ-QDPMJSPRSA-N. The full InChI is InChI=1S/C47H78N16O16/c1-22(37(50)69)53-45(77)32(14-15-35(65)66)61-40(72)25(4)56-44(76)31(13-9-11-17-49)60-39(71)26(5)58-46(78)33(18-29-20-51-21-52-29)62-41(73)24(3)54-38(70)23(2)57-47(79)34(19-36(67)68)63-42(74)27(6)55-43(75)30(59-28(7)64)12-8-10-16-48/h20-27,30-34H,8-19,48-49H2,1-7H3,(H2,50,69)(H,51,52)(H,53,77)(H,54,70)(H,55,75)(H,56,76)(H,57,79)(H,58,78)(H,59,64)(H,60,71)(H,61,72)(H,62,73)(H,63,74)(H,65,66)(H,67,68)/t22-,23-,24-,25-,26-,27-,30-,31-,32-,33-,34-/m0/s1.

What are the key properties of (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]propanoyl]amino]-5-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]propanoyl]amino]-5-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 1123.24 g/mol, XLogP of -6.49, 37 rotatable bonds, 17 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]propanoyl]amino]-5-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 102410379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).