(2R)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(Z)-14-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-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]-14-oxotetradec-7-enoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid

C77H116N14O20 — CID 56675108

About (2R)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(Z)-14-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-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]-14-oxotetradec-7-enoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid

(2R)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(Z)-14-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-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]-14-oxotetradec-7-enoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 56675108) has the molecular formula C77H116N14O20 and a molecular weight of 1557.85 g/mol. Its IUPAC name is (2R)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(Z)-14-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-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]-14-oxotetradec-7-enoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(Z)-14-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-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]-14-oxotetradec-7-enoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 56675108
• Molecular Formula: C77H116N14O20
• Molecular Weight: 1557.85 g/mol
• Exact Mass: 1556.85
• IUPAC Name: (2R)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(Z)-14-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-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]-14-oxotetradec-7-enoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CCCCC/C=C\CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)O)[C@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O
• InChI: InChI=1S/C77H116N14O20/c1-9-45(6)64(73(105)90-66(47(8)94)75(107)85-54(37-44(4)5)69(101)87-57(77(110)111)39-49-41-80-51-29-24-23-28-50(49)51)88-67(99)52(33-34-60(78)95)82-72(104)59-30-25-35-91(59)63(98)32-22-17-15-13-11-10-12-14-16-21-31-62(97)81-58(42-92)71(103)89-65(46(7)93)74(106)84-53(36-43(2)3)68(100)83-55(40-61(79)96)70(102)86-56(76(108)109)38-48-26-19-18-20-27-48/h10-11,18-20,23-24,26-29,41,43-47,52-59,64-66,80,92-94H,9,12-17,21-22,25,30-40,42H2,1-8H3,(H2,78,95)(H2,79,96)(H,81,97)(H,82,104)(H,83,100)(H,84,106)(H,85,107)(H,86,102)(H,87,101)(H,88,99)(H,89,103)(H,90,105)(H,108,109)(H,110,111)/b11-10-/t45-,46-,47+,52-,53+,54-,55+,56+,57-,58+,59-,64-,65+,66-/m0/s1
• InChIKey: BCJNWHNKDSPHBT-QVHVNRBHSA-N
• XLogP: 0.45
• TPSA: 548.57 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 18
• Rotatable Bonds: 51
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1557.85
LogP ≤ 5	0.45
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(Z)-14-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-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]-14-oxotetradec-7-enoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2R)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(Z)-14-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-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]-14-oxotetradec-7-enoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid (CID 56675108) is (2R)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(Z)-14-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-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]-14-oxotetradec-7-enoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2R)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(Z)-14-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-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]-14-oxotetradec-7-enoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2R)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(Z)-14-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-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]-14-oxotetradec-7-enoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid is CC[C@H](C)[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)CCCCC/C=C\CCCCCC(=O)N[C@H](CO)C(=O)N[C@@H](C(=O)N[C@H](CC(C)C)C(=O)N[C@H](CC(N)=O)C(=O)N[C@H](Cc1ccccc1)C(=O)O)[C@H](C)O)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O)[C@@H](C)O.

What is the InChIKey of (2R)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(Z)-14-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-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]-14-oxotetradec-7-enoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is BCJNWHNKDSPHBT-QVHVNRBHSA-N. The full InChI is InChI=1S/C77H116N14O20/c1-9-45(6)64(73(105)90-66(47(8)94)75(107)85-54(37-44(4)5)69(101)87-57(77(110)111)39-49-41-80-51-29-24-23-28-50(49)51)88-67(99)52(33-34-60(78)95)82-72(104)59-30-25-35-91(59)63(98)32-22-17-15-13-11-10-12-14-16-21-31-62(97)81-58(42-92)71(103)89-65(46(7)93)74(106)84-53(36-43(2)3)68(100)83-55(40-61(79)96)70(102)86-56(76(108)109)38-48-26-19-18-20-27-48/h10-11,18-20,23-24,26-29,41,43-47,52-59,64-66,80,92-94H,9,12-17,21-22,25,30-40,42H2,1-8H3,(H2,78,95)(H2,79,96)(H,81,97)(H,82,104)(H,83,100)(H,84,106)(H,85,107)(H,86,102)(H,87,101)(H,88,99)(H,89,103)(H,90,105)(H,108,109)(H,110,111)/b11-10-/t45-,46-,47+,52-,53+,54-,55+,56+,57-,58+,59-,64-,65+,66-/m0/s1.

What are the key properties of (2R)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(Z)-14-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-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]-14-oxotetradec-7-enoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid?

(2R)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(Z)-14-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-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]-14-oxotetradec-7-enoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 1557.85 g/mol, XLogP of 0.45, 51 rotatable bonds, 18 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[[(2R)-4-amino-2-[[(2R)-2-[[(2R,3S)-2-[[(2R)-2-[[(Z)-14-[(2S)-2-[[(2S)-5-amino-1-[[(2S,3S)-1-[[(2S,3R)-1-[[(2S)-1-[[(1S)-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]-14-oxotetradec-7-enoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 56675108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).