2-[4-[2-[[1-[2-[[1-[[5-amino-1-[[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid

C74H111N19O17 — CID 163878358

About 2-[4-[2-[[1-[2-[[1-[[5-amino-1-[[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid

2-[4-[2-[[1-[2-[[1-[[5-amino-1-[[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid (PubChem CID 163878358) has the molecular formula C74H111N19O17 and a molecular weight of 1538.82 g/mol. Its IUPAC name is 2-[4-[2-[[1-[2-[[1-[[5-amino-1-[[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[[1-[2-[[1-[[5-amino-1-[[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
• PubChem CID: 163878358
• Molecular Formula: C74H111N19O17
• Molecular Weight: 1538.82 g/mol
• Exact Mass: 1537.84
• IUPAC Name: 2-[4-[2-[[1-[2-[[1-[[5-amino-1-[[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid
• SMILES: CC(C)CC(NC(=O)CC(O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)CN1CCC(NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1)C(C)C)C(N)=O
• InChI: InChI=1S/C74H111N19O17/c1-43(2)29-54(59(94)34-61(96)83-55(68(76)104)30-44(3)4)87-73(109)58(33-50-36-77-42-80-50)84-62(97)37-79-74(110)67(45(5)6)89-69(105)46(7)81-71(107)57(32-48-35-78-52-16-12-11-15-51(48)52)88-70(106)53(17-18-60(75)95)86-72(108)56(31-47-13-9-8-10-14-47)85-64(99)39-90-21-19-49(20-22-90)82-63(98)38-91-23-25-92(40-65(100)101)27-28-93(26-24-91)41-66(102)103/h8-16,35-36,42-46,49,53-59,67,78,94H,17-34,37-41H2,1-7H3,(H2,75,95)(H2,76,104)(H,77,80)(H,79,110)(H,81,107)(H,82,98)(H,83,96)(H,84,97)(H,85,99)(H,86,108)(H,87,109)(H,88,106)(H,89,105)(H,100,101)(H,102,103)
• InChIKey: PQXGVFYKUBICRT-UHFFFAOYSA-N
• XLogP: -3.15
• TPSA: 529.44 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 20
• Rotatable Bonds: 43
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1538.82
LogP ≤ 5	-3.15
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[1-[2-[[1-[[5-amino-1-[[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[[1-[2-[[1-[[5-amino-1-[[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid (CID 163878358) is 2-[4-[2-[[1-[2-[[1-[[5-amino-1-[[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[[1-[2-[[1-[[5-amino-1-[[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[[1-[2-[[1-[[5-amino-1-[[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid is CC(C)CC(NC(=O)CC(O)C(CC(C)C)NC(=O)C(Cc1cnc[nH]1)NC(=O)CNC(=O)C(NC(=O)C(C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C(CCC(N)=O)NC(=O)C(Cc1ccccc1)NC(=O)CN1CCC(NC(=O)CN2CCN(CC(=O)O)CCN(CC(=O)O)CC2)CC1)C(C)C)C(N)=O.

What is the InChIKey of 2-[4-[2-[[1-[2-[[1-[[5-amino-1-[[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?

The InChIKey is PQXGVFYKUBICRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H111N19O17/c1-43(2)29-54(59(94)34-61(96)83-55(68(76)104)30-44(3)4)87-73(109)58(33-50-36-77-42-80-50)84-62(97)37-79-74(110)67(45(5)6)89-69(105)46(7)81-71(107)57(32-48-35-78-52-16-12-11-15-51(48)52)88-70(106)53(17-18-60(75)95)86-72(108)56(31-47-13-9-8-10-14-47)85-64(99)39-90-21-19-49(20-22-90)82-63(98)38-91-23-25-92(40-65(100)101)27-28-93(26-24-91)41-66(102)103/h8-16,35-36,42-46,49,53-59,67,78,94H,17-34,37-41H2,1-7H3,(H2,75,95)(H2,76,104)(H,77,80)(H,79,110)(H,81,107)(H,82,98)(H,83,96)(H,84,97)(H,85,99)(H,86,108)(H,87,109)(H,88,106)(H,89,105)(H,100,101)(H,102,103).

What are the key properties of 2-[4-[2-[[1-[2-[[1-[[5-amino-1-[[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid?

2-[4-[2-[[1-[2-[[1-[[5-amino-1-[[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid has a molecular weight of 1538.82 g/mol, XLogP of -3.15, 43 rotatable bonds, 17 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[1-[2-[[1-[[5-amino-1-[[1-[[1-[[1-[[2-[[1-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]piperidin-4-yl]amino]-2-oxoethyl]-7-(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid is sourced from PubChem (CID 163878358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).