2-[[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-[3-[(22S,23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-13,18,22,27-tetramethyl-5-oxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaen-23-yl]propanoyl]amino]acetyl]-(carboxymethyl)amino]acetic acid

C53H70N8O13 — CID 90959667

About 2-[[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-[3-[(22S,23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-13,18,22,27-tetramethyl-5-oxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaen-23-yl]propanoyl]amino]acetyl]-(carboxymethyl)amino]acetic acid

2-[[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-[3-[(22S,23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-13,18,22,27-tetramethyl-5-oxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaen-23-yl]propanoyl]amino]acetyl]-(carboxymethyl)amino]acetic acid (PubChem CID 90959667) has the molecular formula C53H70N8O13 and a molecular weight of 1027.19 g/mol. Its IUPAC name is 2-[[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-[3-[(22S,23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-13,18,22,27-tetramethyl-5-oxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaen-23-yl]propanoyl]amino]acetyl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-[3-[(22S,23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-13,18,22,27-tetramethyl-5-oxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaen-23-yl]propanoyl]amino]acetyl]-(carboxymethyl)amino]acetic acid
• PubChem CID: 90959667
• Molecular Formula: C53H70N8O13
• Molecular Weight: 1027.19 g/mol
• Exact Mass: 1026.51
• IUPAC Name: 2-[[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-[3-[(22S,23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-13,18,22,27-tetramethyl-5-oxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaen-23-yl]propanoyl]amino]acetyl]-(carboxymethyl)amino]acetic acid
• SMILES: CCCCOC(C)c1c2[nH]c(c1C)C=C1NC(=C3CN(CCCC)C(=O)c4c3[nH]c(c4C)C=c3[nH]c(c(C)c3CC)=C2)[C@@H](CCC(=O)N(CC(=O)N(CC(=O)O)CC(=O)O)CC(=O)N(CC(=O)O)CC(=O)O)[C@@H]1C
• InChI: InChI=1S/C53H70N8O13/c1-9-12-16-58-21-35-51-34(14-15-42(62)59(22-43(63)60(24-45(65)66)25-46(67)68)23-44(64)61(26-47(69)70)27-48(71)72)29(5)37(56-51)18-38-30(6)49(32(8)74-17-13-10-2)41(55-38)20-36-28(4)33(11-3)40(54-36)19-39-31(7)50(53(58)73)52(35)57-39/h18-20,29,32,34,54-57H,9-17,21-27H2,1-8H3,(H,65,66)(H,67,68)(H,69,70)(H,71,72)/t29-,32?,34-/m0/s1
• InChIKey: GSHZONLFXKJWAO-SVNOLVIHSA-N
• XLogP: 3.48
• TPSA: 299.07 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1027.19
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-[3-[(22S,23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-13,18,22,27-tetramethyl-5-oxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaen-23-yl]propanoyl]amino]acetyl]-(carboxymethyl)amino]acetic acid?

The IUPAC name of 2-[[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-[3-[(22S,23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-13,18,22,27-tetramethyl-5-oxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaen-23-yl]propanoyl]amino]acetyl]-(carboxymethyl)amino]acetic acid (CID 90959667) is 2-[[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-[3-[(22S,23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-13,18,22,27-tetramethyl-5-oxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaen-23-yl]propanoyl]amino]acetyl]-(carboxymethyl)amino]acetic acid.

What is the SMILES notation for 2-[[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-[3-[(22S,23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-13,18,22,27-tetramethyl-5-oxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaen-23-yl]propanoyl]amino]acetyl]-(carboxymethyl)amino]acetic acid?

The canonical SMILES for 2-[[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-[3-[(22S,23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-13,18,22,27-tetramethyl-5-oxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaen-23-yl]propanoyl]amino]acetyl]-(carboxymethyl)amino]acetic acid is CCCCOC(C)c1c2[nH]c(c1C)C=C1NC(=C3CN(CCCC)C(=O)c4c3[nH]c(c4C)C=c3[nH]c(c(C)c3CC)=C2)[C@@H](CCC(=O)N(CC(=O)N(CC(=O)O)CC(=O)O)CC(=O)N(CC(=O)O)CC(=O)O)[C@@H]1C.

What is the InChIKey of 2-[[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-[3-[(22S,23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-13,18,22,27-tetramethyl-5-oxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaen-23-yl]propanoyl]amino]acetyl]-(carboxymethyl)amino]acetic acid?

The InChIKey is GSHZONLFXKJWAO-SVNOLVIHSA-N. The full InChI is InChI=1S/C53H70N8O13/c1-9-12-16-58-21-35-51-34(14-15-42(62)59(22-43(63)60(24-45(65)66)25-46(67)68)23-44(64)61(26-47(69)70)27-48(71)72)29(5)37(56-51)18-38-30(6)49(32(8)74-17-13-10-2)41(55-38)20-36-28(4)33(11-3)40(54-36)19-39-31(7)50(53(58)73)52(35)57-39/h18-20,29,32,34,54-57H,9-17,21-27H2,1-8H3,(H,65,66)(H,67,68)(H,69,70)(H,71,72)/t29-,32?,34-/m0/s1.

What are the key properties of 2-[[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-[3-[(22S,23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-13,18,22,27-tetramethyl-5-oxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaen-23-yl]propanoyl]amino]acetyl]-(carboxymethyl)amino]acetic acid?

2-[[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-[3-[(22S,23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-13,18,22,27-tetramethyl-5-oxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaen-23-yl]propanoyl]amino]acetyl]-(carboxymethyl)amino]acetic acid has a molecular weight of 1027.19 g/mol, XLogP of 3.48, 24 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[bis(carboxymethyl)amino]-2-oxoethyl]-[3-[(22S,23S)-17-(1-butoxyethyl)-4-butyl-12-ethyl-13,18,22,27-tetramethyl-5-oxo-4,8,24,25,26-pentazahexacyclo[19.2.1.16,9.111,14.116,19.02,7]heptacosa-1,6,9(27),10,12,14,16,18,20-nonaen-23-yl]propanoyl]amino]acetyl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 90959667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).