2-[[6-[[1-[[(21R,26R)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-6-oxo-5-(propanoylamino)hexyl]-(carboxymethyl)amino]acetic acid

C61H89N15O15 — CID 59400887

About 2-[[6-[[1-[[(21R,26R)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-6-oxo-5-(propanoylamino)hexyl]-(carboxymethyl)amino]acetic acid

2-[[6-[[1-[[(21R,26R)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-6-oxo-5-(propanoylamino)hexyl]-(carboxymethyl)amino]acetic acid (PubChem CID 59400887) has the molecular formula C61H89N15O15 and a molecular weight of 1272.47 g/mol. Its IUPAC name is 2-[[6-[[1-[[(21R,26R)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-6-oxo-5-(propanoylamino)hexyl]-(carboxymethyl)amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[6-[[1-[[(21R,26R)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-6-oxo-5-(propanoylamino)hexyl]-(carboxymethyl)amino]acetic acid
• PubChem CID: 59400887
• Molecular Formula: C61H89N15O15
• Molecular Weight: 1272.47 g/mol
• Exact Mass: 1271.67
• IUPAC Name: 2-[[6-[[1-[[(21R,26R)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-6-oxo-5-(propanoylamino)hexyl]-(carboxymethyl)amino]acetic acid
• SMILES: CCCCC(NC(=O)C(CCCCN(CC(=O)O)CC(=O)O)NC(=O)CC)C(=O)NC1CCC(=O)NCCCCC(C(N)=O)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C2C[C@@H](O)CN2C1=O
• InChI: InChI=1S/C61H89N15O15/c1-3-5-19-43(70-54(85)42(68-49(78)4-2)22-12-14-28-75(34-51(80)81)35-52(82)83)55(86)72-45-24-25-50(79)65-26-13-11-21-41(53(62)84)69-58(89)47(30-37-32-67-40-20-10-9-18-39(37)40)73-56(87)44(23-15-27-66-61(63)64)71-57(88)46(29-36-16-7-6-8-17-36)74-59(90)48-31-38(77)33-76(48)60(45)91/h6-10,16-18,20,32,38,41-48,67,77H,3-5,11-15,19,21-31,33-35H2,1-2H3,(H2,62,84)(H,65,79)(H,68,78)(H,69,89)(H,70,85)(H,71,88)(H,72,86)(H,73,87)(H,74,90)(H,80,81)(H,82,83)(H4,63,64,66)/t38-,41?,42?,43?,44?,45?,46-,47?,48?/m1/s1
• InChIKey: QUBNVPRUHHEGJT-JIYGPGOESA-N
• XLogP: -1.83
• TPSA: 474.46 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1272.47
LogP ≤ 5	-1.83
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[[1-[[(21R,26R)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-6-oxo-5-(propanoylamino)hexyl]-(carboxymethyl)amino]acetic acid?

The IUPAC name of 2-[[6-[[1-[[(21R,26R)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-6-oxo-5-(propanoylamino)hexyl]-(carboxymethyl)amino]acetic acid (CID 59400887) is 2-[[6-[[1-[[(21R,26R)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-6-oxo-5-(propanoylamino)hexyl]-(carboxymethyl)amino]acetic acid.

What is the SMILES notation for 2-[[6-[[1-[[(21R,26R)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-6-oxo-5-(propanoylamino)hexyl]-(carboxymethyl)amino]acetic acid?

The canonical SMILES for 2-[[6-[[1-[[(21R,26R)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-6-oxo-5-(propanoylamino)hexyl]-(carboxymethyl)amino]acetic acid is CCCCC(NC(=O)C(CCCCN(CC(=O)O)CC(=O)O)NC(=O)CC)C(=O)NC1CCC(=O)NCCCCC(C(N)=O)NC(=O)C(Cc2c[nH]c3ccccc23)NC(=O)C(CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)C2C[C@@H](O)CN2C1=O.

What is the InChIKey of 2-[[6-[[1-[[(21R,26R)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-6-oxo-5-(propanoylamino)hexyl]-(carboxymethyl)amino]acetic acid?

The InChIKey is QUBNVPRUHHEGJT-JIYGPGOESA-N. The full InChI is InChI=1S/C61H89N15O15/c1-3-5-19-43(70-54(85)42(68-49(78)4-2)22-12-14-28-75(34-51(80)81)35-52(82)83)55(86)72-45-24-25-50(79)65-26-13-11-21-41(53(62)84)69-58(89)47(30-37-32-67-40-20-10-9-18-39(37)40)73-56(87)44(23-15-27-66-61(63)64)71-57(88)46(29-36-16-7-6-8-17-36)74-59(90)48-31-38(77)33-76(48)60(45)91/h6-10,16-18,20,32,38,41-48,67,77H,3-5,11-15,19,21-31,33-35H2,1-2H3,(H2,62,84)(H,65,79)(H,68,78)(H,69,89)(H,70,85)(H,71,88)(H,72,86)(H,73,87)(H,74,90)(H,80,81)(H,82,83)(H4,63,64,66)/t38-,41?,42?,43?,44?,45?,46-,47?,48?/m1/s1.

What are the key properties of 2-[[6-[[1-[[(21R,26R)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-6-oxo-5-(propanoylamino)hexyl]-(carboxymethyl)amino]acetic acid?

2-[[6-[[1-[[(21R,26R)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-6-oxo-5-(propanoylamino)hexyl]-(carboxymethyl)amino]acetic acid has a molecular weight of 1272.47 g/mol, XLogP of -1.83, 27 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[[1-[[(21R,26R)-21-benzyl-12-carbamoyl-18-[3-(diaminomethylideneamino)propyl]-26-hydroxy-15-(1H-indol-3-ylmethyl)-2,6,14,17,20,23-hexaoxo-1,7,13,16,19,22-hexazabicyclo[22.3.0]heptacosan-3-yl]amino]-1-oxohexan-2-yl]amino]-6-oxo-5-(propanoylamino)hexyl]-(carboxymethyl)amino]acetic acid is sourced from PubChem (CID 59400887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).