(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-aminoethyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5R)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-aminoethyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid

C110H176N20O24S2 — CID 161424323

About (2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-aminoethyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5R)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-aminoethyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid

(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-aminoethyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5R)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-aminoethyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid (PubChem CID 161424323) has the molecular formula C110H176N20O24S2 and a molecular weight of 2226.87 g/mol. Its IUPAC name is (2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-aminoethyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5R)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-aminoethyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid.

Molecular Properties

• Compound Name: (2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-aminoethyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5R)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-aminoethyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid
• PubChem CID: 161424323
• Molecular Formula: C110H176N20O24S2
• Molecular Weight: 2226.87 g/mol
• Exact Mass: 2225.26
• IUPAC Name: (2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-aminoethyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5R)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-aminoethyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid
• SMILES: CC(=O)N[C@@H](CCCCNC(=O)CCS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCN)C(=O)N1CCC[C@H]1C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)C[C@@H](CC(C)C)C(=O)O)C(C)(C)C.CC(=O)N[C@@H](CCCCNC(=O)CCS)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCN=C(N)N)C(=O)C[C@@H](CCN)C(=O)N1CCC[C@H]1C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)C[C@@H](CC(C)C)C(=O)O)C(C)(C)C
• InChI: InChI=1S/2C55H88N10O12S/c2*1-33(2)28-38(53(76)77)32-46(70)48(55(4,5)6)63-49(72)37(29-35-16-18-39(67)19-17-35)31-45(69)42-14-10-25-64(42)51(74)36(20-22-56)30-44(68)40(13-9-24-60-54(57)58)62-50(73)43-15-11-26-65(43)52(75)41(61-34(3)66)12-7-8-23-59-47(71)21-27-78/h2*16-19,33,36-38,40-43,48,67,78H,7-15,20-32,56H2,1-6H3,(H,59,71)(H,61,66)(H,62,73)(H,63,72)(H,76,77)(H4,57,58,60)/t36-,37-,38-,40+,41+,42+,43+,48-;36-,37-,38-,40-,41+,42+,43+,48-/m11/s1
• InChIKey: VXDQKPDLMUUMDW-RHZUQQJSSA-N
• XLogP: 4.61
• TPSA: 712.36 Ų
• H-Bond Donors: 20
• H-Bond Acceptors: 28
• Rotatable Bonds: 68
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2226.87
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	20
H-Bond Acceptors ≤ 10	28

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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-aminoethyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5R)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-aminoethyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid?

The IUPAC name of (2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-aminoethyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5R)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-aminoethyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid (CID 161424323) is (2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-aminoethyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5R)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-aminoethyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid.

What is the SMILES notation for (2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-aminoethyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5R)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-aminoethyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid?

The canonical SMILES for (2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-aminoethyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5R)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-aminoethyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid is CC(=O)N[C@@H](CCCCNC(=O)CCS)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)C[C@@H](CCN)C(=O)N1CCC[C@H]1C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)C[C@@H](CC(C)C)C(=O)O)C(C)(C)C.CC(=O)N[C@@H](CCCCNC(=O)CCS)C(=O)N1CCC[C@H]1C(=O)N[C@H](CCCN=C(N)N)C(=O)C[C@@H](CCN)C(=O)N1CCC[C@H]1C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)C[C@@H](CC(C)C)C(=O)O)C(C)(C)C.

What is the InChIKey of (2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-aminoethyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5R)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-aminoethyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid?

The InChIKey is VXDQKPDLMUUMDW-RHZUQQJSSA-N. The full InChI is InChI=1S/2C55H88N10O12S/c2*1-33(2)28-38(53(76)77)32-46(70)48(55(4,5)6)63-49(72)37(29-35-16-18-39(67)19-17-35)31-45(69)42-14-10-25-64(42)51(74)36(20-22-56)30-44(68)40(13-9-24-60-54(57)58)62-50(73)43-15-11-26-65(43)52(75)41(61-34(3)66)12-7-8-23-59-47(71)21-27-78/h2*16-19,33,36-38,40-43,48,67,78H,7-15,20-32,56H2,1-6H3,(H,59,71)(H,61,66)(H,62,73)(H,63,72)(H,76,77)(H4,57,58,60)/t36-,37-,38-,40+,41+,42+,43+,48-;36-,37-,38-,40-,41+,42+,43+,48-/m11/s1.

What are the key properties of (2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-aminoethyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5R)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-aminoethyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid?

(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-aminoethyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5R)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-aminoethyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid has a molecular weight of 2226.87 g/mol, XLogP of 4.61, 68 rotatable bonds, 20 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5S)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-aminoethyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid;(2R,5S)-5-[[(2R)-4-[(2S)-1-[(2R,5R)-5-[[(2S)-1-[(2S)-2-acetamido-6-(3-sulfanylpropanoylamino)hexanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-aminoethyl)-8-(diaminomethylideneamino)-4-oxooctanoyl]pyrrolidin-2-yl]-2-[(4-hydroxyphenyl)methyl]-4-oxobutanoyl]amino]-6,6-dimethyl-2-(2-methylpropyl)-4-oxoheptanoic acid is sourced from PubChem (CID 161424323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).