2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-[2,5-dioxo-1-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]pyrrolidin-3-yl]sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid

C58H84N10O19S — CID 126745861

About 2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-[2,5-dioxo-1-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]pyrrolidin-3-yl]sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid

2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-[2,5-dioxo-1-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]pyrrolidin-3-yl]sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid (PubChem CID 126745861) has the molecular formula C58H84N10O19S and a molecular weight of 1257.43 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-[2,5-dioxo-1-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]pyrrolidin-3-yl]sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-[2,5-dioxo-1-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]pyrrolidin-3-yl]sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 126745861
• Molecular Formula: C58H84N10O19S
• Molecular Weight: 1257.43 g/mol
• Exact Mass: 1256.56
• IUPAC Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-[2,5-dioxo-1-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]pyrrolidin-3-yl]sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(=O)NC(CSC1CC(=O)N(CCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)C1=O)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)O
• InChI: InChI=1S/C58H84N10O19S/c1-32(2)24-41(58(86)87)66-52(80)37(19-20-47(73)74)62-55(83)40(27-48(75)76)65-51(79)36(18-10-11-21-59)61-53(81)38(25-34-14-6-4-7-15-34)63-54(82)39(26-35-16-8-5-9-17-35)64-56(84)42(60-33(3)70)31-88-45-28-46(72)68(57(45)85)23-13-12-22-67-29-44(71)50(78)49(77)43(67)30-69/h4-9,14-17,32,36-45,49-50,69,71,77-78H,10-13,18-31,59H2,1-3H3,(H,60,70)(H,61,81)(H,62,83)(H,63,82)(H,64,84)(H,65,79)(H,66,80)(H,73,74)(H,75,76)(H,86,87)/t36?,37?,38?,39?,40?,41?,42?,43-,44+,45?,49-,50-/m1/s1
• InChIKey: GVAQXPCFTBGUHX-ZJISYLAKSA-N
• XLogP: -3.12
• TPSA: 463.16 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 19
• Rotatable Bonds: 38
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1257.43
LogP ≤ 5	-3.12
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-[2,5-dioxo-1-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]pyrrolidin-3-yl]sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of 2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-[2,5-dioxo-1-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]pyrrolidin-3-yl]sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid (CID 126745861) is 2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-[2,5-dioxo-1-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]pyrrolidin-3-yl]sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-[2,5-dioxo-1-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]pyrrolidin-3-yl]sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for 2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-[2,5-dioxo-1-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]pyrrolidin-3-yl]sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid is CC(=O)NC(CSC1CC(=O)N(CCCCN2C[C@H](O)[C@@H](O)[C@H](O)[C@H]2CO)C1=O)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1ccccc1)C(=O)NC(CCCCN)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)NC(CC(C)C)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-[2,5-dioxo-1-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]pyrrolidin-3-yl]sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid?

The InChIKey is GVAQXPCFTBGUHX-ZJISYLAKSA-N. The full InChI is InChI=1S/C58H84N10O19S/c1-32(2)24-41(58(86)87)66-52(80)37(19-20-47(73)74)62-55(83)40(27-48(75)76)65-51(79)36(18-10-11-21-59)61-53(81)38(25-34-14-6-4-7-15-34)63-54(82)39(26-35-16-8-5-9-17-35)64-56(84)42(60-33(3)70)31-88-45-28-46(72)68(57(45)85)23-13-12-22-67-29-44(71)50(78)49(77)43(67)30-69/h4-9,14-17,32,36-45,49-50,69,71,77-78H,10-13,18-31,59H2,1-3H3,(H,60,70)(H,61,81)(H,62,83)(H,63,82)(H,64,84)(H,65,79)(H,66,80)(H,73,74)(H,75,76)(H,86,87)/t36?,37?,38?,39?,40?,41?,42?,43-,44+,45?,49-,50-/m1/s1.

What are the key properties of 2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-[2,5-dioxo-1-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]pyrrolidin-3-yl]sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid?

2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-[2,5-dioxo-1-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]pyrrolidin-3-yl]sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 1257.43 g/mol, XLogP of -3.12, 38 rotatable bonds, 15 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[2-[[2-[[2-acetamido-3-[2,5-dioxo-1-[4-[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]butyl]pyrrolidin-3-yl]sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-6-aminohexanoyl]amino]-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 126745861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).