(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[16-[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-16-oxohexadecanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-hydroxybutanoyl]amino]-3-phenylpropanoic acid

C78H122N14O20 — CID 53348057

About (2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[16-[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-16-oxohexadecanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-hydroxybutanoyl]amino]-3-phenylpropanoic acid

(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[16-[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-16-oxohexadecanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-hydroxybutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 53348057) has the molecular formula C78H122N14O20 and a molecular weight of 1575.91 g/mol. Its IUPAC name is (2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[16-[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-16-oxohexadecanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-hydroxybutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[16-[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-16-oxohexadecanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-hydroxybutanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 53348057
• Molecular Formula: C78H122N14O20
• Molecular Weight: 1575.91 g/mol
• Exact Mass: 1574.90
• IUPAC Name: (2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[16-[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-16-oxohexadecanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-hydroxybutanoyl]amino]-3-phenylpropanoic acid
• SMILES: CCC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)C1CCCN1C(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](CC(N)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)C(C)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(C)O
• InChI: InChI=1S/C78H122N14O20/c1-9-46(6)65(74(106)91-66(47(7)94)75(107)84-54(38-44(2)3)69(101)87-57(78(111)112)40-50-42-81-52-31-26-25-30-51(50)52)89-68(100)53(35-36-60(79)96)83-72(104)59-32-27-37-92(59)63(99)34-24-19-17-15-13-11-10-12-14-16-18-23-33-62(98)82-58(43-93)71(103)90-67(48(8)95)76(108)88-64(45(4)5)73(105)85-55(41-61(80)97)70(102)86-56(77(109)110)39-49-28-21-20-22-29-49/h20-22,25-26,28-31,42,44-48,53-59,61,64-67,81,93-95,97H,9-19,23-24,27,32-41,43,80H2,1-8H3,(H2,79,96)(H,82,98)(H,83,104)(H,84,107)(H,85,105)(H,86,102)(H,87,101)(H,88,108)(H,89,100)(H,90,103)(H,91,106)(H,109,110)(H,111,112)/t46?,47?,48?,53-,54-,55-,56-,57?,58+,59?,61?,64+,65-,66-,67+/m0/s1
• InChIKey: BCOLDJXDDMYENJ-DRHARVDYSA-N
• XLogP: 0.86
• TPSA: 551.73 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 19
• Rotatable Bonds: 53
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1575.91
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[16-[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-16-oxohexadecanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-hydroxybutanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[16-[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-16-oxohexadecanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-hydroxybutanoyl]amino]-3-phenylpropanoic acid (CID 53348057) is (2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[16-[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-16-oxohexadecanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-hydroxybutanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[16-[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-16-oxohexadecanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-hydroxybutanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[16-[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-16-oxohexadecanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-hydroxybutanoyl]amino]-3-phenylpropanoic acid is CCC(C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)C1CCCN1C(=O)CCCCCCCCCCCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](CC(N)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C)C(C)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O)C(C)O.

What is the InChIKey of (2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[16-[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-16-oxohexadecanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-hydroxybutanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is BCOLDJXDDMYENJ-DRHARVDYSA-N. The full InChI is InChI=1S/C78H122N14O20/c1-9-46(6)65(74(106)91-66(47(7)94)75(107)84-54(38-44(2)3)69(101)87-57(78(111)112)40-50-42-81-52-31-26-25-30-51(50)52)89-68(100)53(35-36-60(79)96)83-72(104)59-32-27-37-92(59)63(99)34-24-19-17-15-13-11-10-12-14-16-18-23-33-62(98)82-58(43-93)71(103)90-67(48(8)95)76(108)88-64(45(4)5)73(105)85-55(41-61(80)97)70(102)86-56(77(109)110)39-49-28-21-20-22-29-49/h20-22,25-26,28-31,42,44-48,53-59,61,64-67,81,93-95,97H,9-19,23-24,27,32-41,43,80H2,1-8H3,(H2,79,96)(H,82,98)(H,83,104)(H,84,107)(H,85,105)(H,86,102)(H,87,101)(H,88,108)(H,89,100)(H,90,103)(H,91,106)(H,109,110)(H,111,112)/t46?,47?,48?,53-,54-,55-,56-,57?,58+,59?,61?,64+,65-,66-,67+/m0/s1.

What are the key properties of (2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[16-[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-16-oxohexadecanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-hydroxybutanoyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[16-[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-16-oxohexadecanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-hydroxybutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 1575.91 g/mol, XLogP of 0.86, 53 rotatable bonds, 19 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[16-[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[1-carboxy-2-(1H-indol-3-yl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1,5-dioxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-16-oxohexadecanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-hydroxybutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 53348057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).