(2R,5S)-N-[(2S,5S,6S)-5-carbamoyl-1-hydroxy-6-methyl-3-oxooctan-2-yl]-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-(1H-imidazol-5-ylmethyl)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide;N-[(2S)-1-[[(2S,5R)-5-[(4-hydroxyphenyl)methyl]-6-(methylamino)-3,6-dioxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide

C86H146N20O14 — CID 158697458

About (2R,5S)-N-[(2S,5S,6S)-5-carbamoyl-1-hydroxy-6-methyl-3-oxooctan-2-yl]-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-(1H-imidazol-5-ylmethyl)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide;N-[(2S)-1-[[(2S,5R)-5-[(4-hydroxyphenyl)methyl]-6-(methylamino)-3,6-dioxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide

(2R,5S)-N-[(2S,5S,6S)-5-carbamoyl-1-hydroxy-6-methyl-3-oxooctan-2-yl]-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-(1H-imidazol-5-ylmethyl)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide;N-[(2S)-1-[[(2S,5R)-5-[(4-hydroxyphenyl)methyl]-6-(methylamino)-3,6-dioxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide (PubChem CID 158697458) has the molecular formula C86H146N20O14 and a molecular weight of 1684.24 g/mol. Its IUPAC name is (2R,5S)-N-[(2S,5S,6S)-5-carbamoyl-1-hydroxy-6-methyl-3-oxooctan-2-yl]-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-(1H-imidazol-5-ylmethyl)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide;N-[(2S)-1-[[(2S,5R)-5-[(4-hydroxyphenyl)methyl]-6-(methylamino)-3,6-dioxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide.

Molecular Properties

• Compound Name: (2R,5S)-N-[(2S,5S,6S)-5-carbamoyl-1-hydroxy-6-methyl-3-oxooctan-2-yl]-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-(1H-imidazol-5-ylmethyl)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide;N-[(2S)-1-[[(2S,5R)-5-[(4-hydroxyphenyl)methyl]-6-(methylamino)-3,6-dioxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide
• PubChem CID: 158697458
• Molecular Formula: C86H146N20O14
• Molecular Weight: 1684.24 g/mol
• Exact Mass: 1683.13
• IUPAC Name: (2R,5S)-N-[(2S,5S,6S)-5-carbamoyl-1-hydroxy-6-methyl-3-oxooctan-2-yl]-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-(1H-imidazol-5-ylmethyl)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide;N-[(2S)-1-[[(2S,5R)-5-[(4-hydroxyphenyl)methyl]-6-(methylamino)-3,6-dioxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)NC.CC[C@H](C)[C@H](CC(=O)[C@H](CO)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)[C@@H](C)CCCN=C(N)N)Cc1cnc[nH]1)CC(C)C)C(N)=O
• InChI: InChI=1S/C50H89N15O9.C36H57N5O5/c1-8-30(6)36(44(51)71)24-43(70)39(26-66)65-46(73)33(18-28(2)3)23-42(69)38(19-29(4)5)64-45(72)32(13-10-16-60-49(54)55)21-41(68)37(14-11-17-61-50(56)57)63-47(74)34(20-35-25-58-27-62-35)22-40(67)31(7)12-9-15-59-48(52)53;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-34(44)41-32(24-30-25-38-26-39-30)36(46)40-27(2)33(43)23-29(35(45)37-3)22-28-18-20-31(42)21-19-28/h25,27-34,36-39,66H,8-24,26H2,1-7H3,(H2,51,71)(H,58,62)(H,63,74)(H,64,72)(H,65,73)(H4,52,53,59)(H4,54,55,60)(H4,56,57,61);18-21,25-27,29,32,42H,4-17,22-24H2,1-3H3,(H,37,45)(H,38,39)(H,40,46)(H,41,44)/t30-,31-,32+,33+,34+,36-,37-,38-,39-;27-,29+,32-/m00/s1
• InChIKey: IHCZULQBWYKDDT-MPKYRBTESA-N
• XLogP: 5.81
• TPSA: 594.06 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 19
• Rotatable Bonds: 65
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1684.24
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	19

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'}

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-[(2S,5S,6S)-5-carbamoyl-1-hydroxy-6-methyl-3-oxooctan-2-yl]-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-(1H-imidazol-5-ylmethyl)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide;N-[(2S)-1-[[(2S,5R)-5-[(4-hydroxyphenyl)methyl]-6-(methylamino)-3,6-dioxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide?

The IUPAC name of (2R,5S)-N-[(2S,5S,6S)-5-carbamoyl-1-hydroxy-6-methyl-3-oxooctan-2-yl]-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-(1H-imidazol-5-ylmethyl)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide;N-[(2S)-1-[[(2S,5R)-5-[(4-hydroxyphenyl)methyl]-6-(methylamino)-3,6-dioxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide (CID 158697458) is (2R,5S)-N-[(2S,5S,6S)-5-carbamoyl-1-hydroxy-6-methyl-3-oxooctan-2-yl]-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-(1H-imidazol-5-ylmethyl)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide;N-[(2S)-1-[[(2S,5R)-5-[(4-hydroxyphenyl)methyl]-6-(methylamino)-3,6-dioxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide.

What is the SMILES notation for (2R,5S)-N-[(2S,5S,6S)-5-carbamoyl-1-hydroxy-6-methyl-3-oxooctan-2-yl]-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-(1H-imidazol-5-ylmethyl)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide;N-[(2S)-1-[[(2S,5R)-5-[(4-hydroxyphenyl)methyl]-6-(methylamino)-3,6-dioxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide?

The canonical SMILES for (2R,5S)-N-[(2S,5S,6S)-5-carbamoyl-1-hydroxy-6-methyl-3-oxooctan-2-yl]-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-(1H-imidazol-5-ylmethyl)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide;N-[(2S)-1-[[(2S,5R)-5-[(4-hydroxyphenyl)methyl]-6-(methylamino)-3,6-dioxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide is CCCCCCCCCCCCCCCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](C)C(=O)C[C@@H](Cc1ccc(O)cc1)C(=O)NC.CC[C@H](C)[C@H](CC(=O)[C@H](CO)NC(=O)[C@@H](CC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](CC(=O)[C@@H](C)CCCN=C(N)N)Cc1cnc[nH]1)CC(C)C)C(N)=O.

What is the InChIKey of (2R,5S)-N-[(2S,5S,6S)-5-carbamoyl-1-hydroxy-6-methyl-3-oxooctan-2-yl]-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-(1H-imidazol-5-ylmethyl)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide;N-[(2S)-1-[[(2S,5R)-5-[(4-hydroxyphenyl)methyl]-6-(methylamino)-3,6-dioxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide?

The InChIKey is IHCZULQBWYKDDT-MPKYRBTESA-N. The full InChI is InChI=1S/C50H89N15O9.C36H57N5O5/c1-8-30(6)36(44(51)71)24-43(70)39(26-66)65-46(73)33(18-28(2)3)23-42(69)38(19-29(4)5)64-45(72)32(13-10-16-60-49(54)55)21-41(68)37(14-11-17-61-50(56)57)63-47(74)34(20-35-25-58-27-62-35)22-40(67)31(7)12-9-15-59-48(52)53;1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-34(44)41-32(24-30-25-38-26-39-30)36(46)40-27(2)33(43)23-29(35(45)37-3)22-28-18-20-31(42)21-19-28/h25,27-34,36-39,66H,8-24,26H2,1-7H3,(H2,51,71)(H,58,62)(H,63,74)(H,64,72)(H,65,73)(H4,52,53,59)(H4,54,55,60)(H4,56,57,61);18-21,25-27,29,32,42H,4-17,22-24H2,1-3H3,(H,37,45)(H,38,39)(H,40,46)(H,41,44)/t30-,31-,32+,33+,34+,36-,37-,38-,39-;27-,29+,32-/m00/s1.

What are the key properties of (2R,5S)-N-[(2S,5S,6S)-5-carbamoyl-1-hydroxy-6-methyl-3-oxooctan-2-yl]-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-(1H-imidazol-5-ylmethyl)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide;N-[(2S)-1-[[(2S,5R)-5-[(4-hydroxyphenyl)methyl]-6-(methylamino)-3,6-dioxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide?

(2R,5S)-N-[(2S,5S,6S)-5-carbamoyl-1-hydroxy-6-methyl-3-oxooctan-2-yl]-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-(1H-imidazol-5-ylmethyl)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide;N-[(2S)-1-[[(2S,5R)-5-[(4-hydroxyphenyl)methyl]-6-(methylamino)-3,6-dioxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide has a molecular weight of 1684.24 g/mol, XLogP of 5.81, 65 rotatable bonds, 17 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S)-N-[(2S,5S,6S)-5-carbamoyl-1-hydroxy-6-methyl-3-oxooctan-2-yl]-5-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2R,5S)-8-(diaminomethylideneamino)-2-(1H-imidazol-5-ylmethyl)-5-methyl-4-oxooctanoyl]amino]-2-[3-(diaminomethylideneamino)propyl]-4-oxooctanoyl]amino]-7-methyl-2-(2-methylpropyl)-4-oxooctanamide;N-[(2S)-1-[[(2S,5R)-5-[(4-hydroxyphenyl)methyl]-6-(methylamino)-3,6-dioxohexan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]hexadecanamide is sourced from PubChem (CID 158697458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).