(2R)-2-[3-[[(1S)-4-[[(5R)-5-(2-aminoacetyl)-10-hydrazinyl-9,9-dimethyl-8-oxodecyl]amino]-1-carboxy-4-oxobutyl]amino]-3-oxopropyl]-5-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(18-oxononadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid

C61H108N8O19 — CID 146974835

About (2R)-2-[3-[[(1S)-4-[[(5R)-5-(2-aminoacetyl)-10-hydrazinyl-9,9-dimethyl-8-oxodecyl]amino]-1-carboxy-4-oxobutyl]amino]-3-oxopropyl]-5-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(18-oxononadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid

(2R)-2-[3-[[(1S)-4-[[(5R)-5-(2-aminoacetyl)-10-hydrazinyl-9,9-dimethyl-8-oxodecyl]amino]-1-carboxy-4-oxobutyl]amino]-3-oxopropyl]-5-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(18-oxononadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid (PubChem CID 146974835) has the molecular formula C61H108N8O19 and a molecular weight of 1257.57 g/mol. Its IUPAC name is (2R)-2-[3-[[(1S)-4-[[(5R)-5-(2-aminoacetyl)-10-hydrazinyl-9,9-dimethyl-8-oxodecyl]amino]-1-carboxy-4-oxobutyl]amino]-3-oxopropyl]-5-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(18-oxononadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[3-[[(1S)-4-[[(5R)-5-(2-aminoacetyl)-10-hydrazinyl-9,9-dimethyl-8-oxodecyl]amino]-1-carboxy-4-oxobutyl]amino]-3-oxopropyl]-5-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(18-oxononadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid
• PubChem CID: 146974835
• Molecular Formula: C61H108N8O19
• Molecular Weight: 1257.57 g/mol
• Exact Mass: 1256.77
• IUPAC Name: (2R)-2-[3-[[(1S)-4-[[(5R)-5-(2-aminoacetyl)-10-hydrazinyl-9,9-dimethyl-8-oxodecyl]amino]-1-carboxy-4-oxobutyl]amino]-3-oxopropyl]-5-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(18-oxononadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid
• SMILES: CC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)C[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCCC(CCC(=O)C(C)(C)CNN)C(=O)CN)C(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C61H108N8O19/c1-45(70)20-16-14-12-10-8-6-4-5-7-9-11-13-15-17-22-55(76)68-49(59(81)82)26-30-54(75)65-32-34-85-37-39-88-43-57(78)66-33-35-86-36-38-87-42-48(71)40-47(58(79)80)24-28-56(77)69-50(60(83)84)25-29-53(74)64-31-19-18-21-46(51(72)41-62)23-27-52(73)61(2,3)44-67-63/h46-47,49-50,67H,4-44,62-63H2,1-3H3,(H,64,74)(H,65,75)(H,66,78)(H,68,76)(H,69,77)(H,79,80)(H,81,82)(H,83,84)/t46?,47-,49+,50+/m1/s1
• InChIKey: ANDJDFYBWQJIKJ-BDMZTVJFSA-N
• XLogP: 3.52
• TPSA: 426.67 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 19
• Rotatable Bonds: 62
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1257.57
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[[(1S)-4-[[(5R)-5-(2-aminoacetyl)-10-hydrazinyl-9,9-dimethyl-8-oxodecyl]amino]-1-carboxy-4-oxobutyl]amino]-3-oxopropyl]-5-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(18-oxononadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid?

The IUPAC name of (2R)-2-[3-[[(1S)-4-[[(5R)-5-(2-aminoacetyl)-10-hydrazinyl-9,9-dimethyl-8-oxodecyl]amino]-1-carboxy-4-oxobutyl]amino]-3-oxopropyl]-5-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(18-oxononadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid (CID 146974835) is (2R)-2-[3-[[(1S)-4-[[(5R)-5-(2-aminoacetyl)-10-hydrazinyl-9,9-dimethyl-8-oxodecyl]amino]-1-carboxy-4-oxobutyl]amino]-3-oxopropyl]-5-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(18-oxononadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid.

What is the SMILES notation for (2R)-2-[3-[[(1S)-4-[[(5R)-5-(2-aminoacetyl)-10-hydrazinyl-9,9-dimethyl-8-oxodecyl]amino]-1-carboxy-4-oxobutyl]amino]-3-oxopropyl]-5-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(18-oxononadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid?

The canonical SMILES for (2R)-2-[3-[[(1S)-4-[[(5R)-5-(2-aminoacetyl)-10-hydrazinyl-9,9-dimethyl-8-oxodecyl]amino]-1-carboxy-4-oxobutyl]amino]-3-oxopropyl]-5-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(18-oxononadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid is CC(=O)CCCCCCCCCCCCCCCCC(=O)N[C@@H](CCC(=O)NCCOCCOCC(=O)NCCOCCOCC(=O)C[C@@H](CCC(=O)N[C@@H](CCC(=O)NCCCCC(CCC(=O)C(C)(C)CNN)C(=O)CN)C(=O)O)C(=O)O)C(=O)O.

What is the InChIKey of (2R)-2-[3-[[(1S)-4-[[(5R)-5-(2-aminoacetyl)-10-hydrazinyl-9,9-dimethyl-8-oxodecyl]amino]-1-carboxy-4-oxobutyl]amino]-3-oxopropyl]-5-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(18-oxononadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid?

The InChIKey is ANDJDFYBWQJIKJ-BDMZTVJFSA-N. The full InChI is InChI=1S/C61H108N8O19/c1-45(70)20-16-14-12-10-8-6-4-5-7-9-11-13-15-17-22-55(76)68-49(59(81)82)26-30-54(75)65-32-34-85-37-39-88-43-57(78)66-33-35-86-36-38-87-42-48(71)40-47(58(79)80)24-28-56(77)69-50(60(83)84)25-29-53(74)64-31-19-18-21-46(51(72)41-62)23-27-52(73)61(2,3)44-67-63/h46-47,49-50,67H,4-44,62-63H2,1-3H3,(H,64,74)(H,65,75)(H,66,78)(H,68,76)(H,69,77)(H,79,80)(H,81,82)(H,83,84)/t46?,47-,49+,50+/m1/s1.

What are the key properties of (2R)-2-[3-[[(1S)-4-[[(5R)-5-(2-aminoacetyl)-10-hydrazinyl-9,9-dimethyl-8-oxodecyl]amino]-1-carboxy-4-oxobutyl]amino]-3-oxopropyl]-5-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(18-oxononadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid?

(2R)-2-[3-[[(1S)-4-[[(5R)-5-(2-aminoacetyl)-10-hydrazinyl-9,9-dimethyl-8-oxodecyl]amino]-1-carboxy-4-oxobutyl]amino]-3-oxopropyl]-5-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(18-oxononadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid has a molecular weight of 1257.57 g/mol, XLogP of 3.52, 62 rotatable bonds, 11 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[[(1S)-4-[[(5R)-5-(2-aminoacetyl)-10-hydrazinyl-9,9-dimethyl-8-oxodecyl]amino]-1-carboxy-4-oxobutyl]amino]-3-oxopropyl]-5-[2-[2-[[2-[2-[2-[[(4S)-4-carboxy-4-(18-oxononadecanoylamino)butanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]-4-oxopentanoic acid is sourced from PubChem (CID 146974835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).