4-[[1-[[2-[[2-[[2-[[1-[[1-[[1-[[1-[[1-[[1-amino-6-[amino-[(Z)-2-amino-4-methylpent-1-enyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]-4-oxobutanoic acid

C76H96N16O23 — CID 174254544

About 4-[[1-[[2-[[2-[[2-[[1-[[1-[[1-[[1-[[1-[[1-amino-6-[amino-[(Z)-2-amino-4-methylpent-1-enyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]-4-oxobutanoic acid

4-[[1-[[2-[[2-[[2-[[1-[[1-[[1-[[1-[[1-[[1-amino-6-[amino-[(Z)-2-amino-4-methylpent-1-enyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]-4-oxobutanoic acid (PubChem CID 174254544) has the molecular formula C76H96N16O23 and a molecular weight of 1601.69 g/mol. Its IUPAC name is 4-[[1-[[2-[[2-[[2-[[1-[[1-[[1-[[1-[[1-[[1-amino-6-[amino-[(Z)-2-amino-4-methylpent-1-enyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[1-[[2-[[2-[[2-[[1-[[1-[[1-[[1-[[1-[[1-amino-6-[amino-[(Z)-2-amino-4-methylpent-1-enyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 174254544
• Molecular Formula: C76H96N16O23
• Molecular Weight: 1601.69 g/mol
• Exact Mass: 1600.68
• IUPAC Name: 4-[[1-[[2-[[2-[[2-[[1-[[1-[[1-[[1-[[1-[[1-amino-6-[amino-[(Z)-2-amino-4-methylpent-1-enyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]-4-oxobutanoic acid
• SMILES: C/C1=C/c2ccccc2CN(C(=O)CCC(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NCC(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCCCN(N)/C=C(\N)CC(C)C)C(N)=O)c2ccccc21
• InChI: InChI=1S/C76H96N16O23/c1-42(2)28-48(77)41-91(79)27-15-14-23-50(69(78)108)85-71(110)51(30-44-16-6-4-7-17-44)86-72(111)52(31-45-18-8-5-9-19-45)87-75(114)56(35-67(104)105)90-76(115)57(36-68(106)107)89-74(113)55(34-66(102)103)84-62(96)39-81-60(94)37-80-61(95)38-82-70(109)53(32-64(98)99)88-73(112)54(33-65(100)101)83-59(93)25-26-63(97)92-40-47-21-11-10-20-46(47)29-43(3)49-22-12-13-24-58(49)92/h4-13,16-22,24,29,41-42,50-57H,14-15,23,25-28,30-40,77,79H2,1-3H3,(H2,78,108)(H,80,95)(H,81,94)(H,82,109)(H,83,93)(H,84,96)(H,85,110)(H,86,111)(H,87,114)(H,88,112)(H,89,113)(H,90,115)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H,106,107)/b43-29-,48-41-
• InChIKey: AOHWNBFKNXEEBA-RZKXXVTMSA-N
• XLogP: -2.36
• TPSA: 625.28 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 21
• Rotatable Bonds: 47
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1601.69
LogP ≤ 5	-2.36
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	21

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[2-[[2-[[2-[[1-[[1-[[1-[[1-[[1-[[1-amino-6-[amino-[(Z)-2-amino-4-methylpent-1-enyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[1-[[2-[[2-[[2-[[1-[[1-[[1-[[1-[[1-[[1-amino-6-[amino-[(Z)-2-amino-4-methylpent-1-enyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]-4-oxobutanoic acid (CID 174254544) is 4-[[1-[[2-[[2-[[2-[[1-[[1-[[1-[[1-[[1-[[1-amino-6-[amino-[(Z)-2-amino-4-methylpent-1-enyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[1-[[2-[[2-[[2-[[1-[[1-[[1-[[1-[[1-[[1-amino-6-[amino-[(Z)-2-amino-4-methylpent-1-enyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[1-[[2-[[2-[[2-[[1-[[1-[[1-[[1-[[1-[[1-amino-6-[amino-[(Z)-2-amino-4-methylpent-1-enyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]-4-oxobutanoic acid is C/C1=C/c2ccccc2CN(C(=O)CCC(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NCC(=O)NCC(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(CC(=O)O)C(=O)NC(Cc2ccccc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCCCN(N)/C=C(\N)CC(C)C)C(N)=O)c2ccccc21.

What is the InChIKey of 4-[[1-[[2-[[2-[[2-[[1-[[1-[[1-[[1-[[1-[[1-amino-6-[amino-[(Z)-2-amino-4-methylpent-1-enyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]-4-oxobutanoic acid?

The InChIKey is AOHWNBFKNXEEBA-RZKXXVTMSA-N. The full InChI is InChI=1S/C76H96N16O23/c1-42(2)28-48(77)41-91(79)27-15-14-23-50(69(78)108)85-71(110)51(30-44-16-6-4-7-17-44)86-72(111)52(31-45-18-8-5-9-19-45)87-75(114)56(35-67(104)105)90-76(115)57(36-68(106)107)89-74(113)55(34-66(102)103)84-62(96)39-81-60(94)37-80-61(95)38-82-70(109)53(32-64(98)99)88-73(112)54(33-65(100)101)83-59(93)25-26-63(97)92-40-47-21-11-10-20-46(47)29-43(3)49-22-12-13-24-58(49)92/h4-13,16-22,24,29,41-42,50-57H,14-15,23,25-28,30-40,77,79H2,1-3H3,(H2,78,108)(H,80,95)(H,81,94)(H,82,109)(H,83,93)(H,84,96)(H,85,110)(H,86,111)(H,87,114)(H,88,112)(H,89,113)(H,90,115)(H,98,99)(H,100,101)(H,102,103)(H,104,105)(H,106,107)/b43-29-,48-41-.

What are the key properties of 4-[[1-[[2-[[2-[[2-[[1-[[1-[[1-[[1-[[1-[[1-amino-6-[amino-[(Z)-2-amino-4-methylpent-1-enyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]-4-oxobutanoic acid?

4-[[1-[[2-[[2-[[2-[[1-[[1-[[1-[[1-[[1-[[1-amino-6-[amino-[(Z)-2-amino-4-methylpent-1-enyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]-4-oxobutanoic acid has a molecular weight of 1601.69 g/mol, XLogP of -2.36, 47 rotatable bonds, 19 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[2-[[2-[[2-[[1-[[1-[[1-[[1-[[1-[[1-amino-6-[amino-[(Z)-2-amino-4-methylpent-1-enyl]amino]-1-oxohexan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-[[4-[(11Z)-12-methyl-6H-benzo[c][1]benzazocin-5-yl]-4-oxobutanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 174254544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).