(2S)-2,6-diamino-N-[(5S)-6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-(2,6-diaminohexanoylamino)-6-oxohexyl]hexanamide

C44H65N7O7 — CID 118248988

About (2S)-2,6-diamino-N-[(5S)-6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-(2,6-diaminohexanoylamino)-6-oxohexyl]hexanamide

(2S)-2,6-diamino-N-[(5S)-6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-(2,6-diaminohexanoylamino)-6-oxohexyl]hexanamide (PubChem CID 118248988) has the molecular formula C44H65N7O7 and a molecular weight of 804.05 g/mol. Its IUPAC name is (2S)-2,6-diamino-N-[(5S)-6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-(2,6-diaminohexanoylamino)-6-oxohexyl]hexanamide.

Molecular Properties

• Compound Name: (2S)-2,6-diamino-N-[(5S)-6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-(2,6-diaminohexanoylamino)-6-oxohexyl]hexanamide
• PubChem CID: 118248988
• Molecular Formula: C44H65N7O7
• Molecular Weight: 804.05 g/mol
• Exact Mass: 803.49
• IUPAC Name: (2S)-2,6-diamino-N-[(5S)-6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-(2,6-diaminohexanoylamino)-6-oxohexyl]hexanamide
• SMILES: COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCN)NC(=O)C(N)CCCCN)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C44H65N7O7/c1-56-36-21-17-32(18-22-36)44(31-12-4-3-5-13-31,33-19-23-37(57-2)24-20-33)58-30-34-28-35(52)29-51(34)43(55)40(50-42(54)39(48)15-7-10-26-46)16-8-11-27-49-41(53)38(47)14-6-9-25-45/h3-5,12-13,17-24,34-35,38-40,52H,6-11,14-16,25-30,45-48H2,1-2H3,(H,49,53)(H,50,54)/t34-,35+,38-,39?,40-/m0/s1
• InChIKey: XYZUJCQBMYPVJC-HEXKCXKUSA-N
• XLogP: 2.66
• TPSA: 230.51 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 25
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	804.05
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2,6-diamino-N-[(5S)-6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-(2,6-diaminohexanoylamino)-6-oxohexyl]hexanamide?

The IUPAC name of (2S)-2,6-diamino-N-[(5S)-6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-(2,6-diaminohexanoylamino)-6-oxohexyl]hexanamide (CID 118248988) is (2S)-2,6-diamino-N-[(5S)-6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-(2,6-diaminohexanoylamino)-6-oxohexyl]hexanamide.

What is the SMILES notation for (2S)-2,6-diamino-N-[(5S)-6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-(2,6-diaminohexanoylamino)-6-oxohexyl]hexanamide?

The canonical SMILES for (2S)-2,6-diamino-N-[(5S)-6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-(2,6-diaminohexanoylamino)-6-oxohexyl]hexanamide is COc1ccc(C(OC[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CCCCNC(=O)[C@@H](N)CCCCN)NC(=O)C(N)CCCCN)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of (2S)-2,6-diamino-N-[(5S)-6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-(2,6-diaminohexanoylamino)-6-oxohexyl]hexanamide?

The InChIKey is XYZUJCQBMYPVJC-HEXKCXKUSA-N. The full InChI is InChI=1S/C44H65N7O7/c1-56-36-21-17-32(18-22-36)44(31-12-4-3-5-13-31,33-19-23-37(57-2)24-20-33)58-30-34-28-35(52)29-51(34)43(55)40(50-42(54)39(48)15-7-10-26-46)16-8-11-27-49-41(53)38(47)14-6-9-25-45/h3-5,12-13,17-24,34-35,38-40,52H,6-11,14-16,25-30,45-48H2,1-2H3,(H,49,53)(H,50,54)/t34-,35+,38-,39?,40-/m0/s1.

What are the key properties of (2S)-2,6-diamino-N-[(5S)-6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-(2,6-diaminohexanoylamino)-6-oxohexyl]hexanamide?

(2S)-2,6-diamino-N-[(5S)-6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-(2,6-diaminohexanoylamino)-6-oxohexyl]hexanamide has a molecular weight of 804.05 g/mol, XLogP of 2.66, 25 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2,6-diamino-N-[(5S)-6-[(2S,4R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxypyrrolidin-1-yl]-5-(2,6-diaminohexanoylamino)-6-oxohexyl]hexanamide is sourced from PubChem (CID 118248988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).