(2R)-2-amino-N-[(2S)-1-[[(2S,5S,8R,11S,14S,23S,26R,27S)-20-(2-amino-2-oxoethyl)-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1S)-1-hydroxyethyl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-27-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4,4-dimethylpentanamide;methane

C61H106N16O15 — CID 158883621

About (2R)-2-amino-N-[(2S)-1-[[(2S,5S,8R,11S,14S,23S,26R,27S)-20-(2-amino-2-oxoethyl)-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1S)-1-hydroxyethyl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-27-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4,4-dimethylpentanamide;methane

(2R)-2-amino-N-[(2S)-1-[[(2S,5S,8R,11S,14S,23S,26R,27S)-20-(2-amino-2-oxoethyl)-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1S)-1-hydroxyethyl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-27-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4,4-dimethylpentanamide;methane (PubChem CID 158883621) has the molecular formula C61H106N16O15 and a molecular weight of 1303.62 g/mol. Its IUPAC name is (2R)-2-amino-N-[(2S)-1-[[(2S,5S,8R,11S,14S,23S,26R,27S)-20-(2-amino-2-oxoethyl)-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1S)-1-hydroxyethyl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-27-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4,4-dimethylpentanamide;methane.

Molecular Properties

• Compound Name: (2R)-2-amino-N-[(2S)-1-[[(2S,5S,8R,11S,14S,23S,26R,27S)-20-(2-amino-2-oxoethyl)-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1S)-1-hydroxyethyl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-27-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4,4-dimethylpentanamide;methane
• PubChem CID: 158883621
• Molecular Formula: C61H106N16O15
• Molecular Weight: 1303.62 g/mol
• Exact Mass: 1302.80
• IUPAC Name: (2R)-2-amino-N-[(2S)-1-[[(2S,5S,8R,11S,14S,23S,26R,27S)-20-(2-amino-2-oxoethyl)-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1S)-1-hydroxyethyl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-27-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4,4-dimethylpentanamide;methane
• SMILES: C.CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@H](O)C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@H](N)CC(C)(C)C)[C@@H](c2ccccc2)NC(=O)[C@H](CO)NC(=O)C(CC(N)=O)NC(=O)CNC(=O)[C@H]([C@H](C)O)NC1=O
• InChI: InChI=1S/C60H102N16O15.CH4/c1-14-31(6)42-55(89)73-43(32(7)78)54(88)66-27-41(80)67-37(24-40(62)79)51(85)71-39(28-77)53(87)74-44(33-19-16-15-17-20-33)45(75-52(86)38(26-60(11,12)13)70-48(82)34(61)25-59(8,9)10)56(90)76-46(47(81)30(4)5)57(91)69-36(23-29(2)3)50(84)68-35(49(83)72-42)21-18-22-65-58(63)64;/h15-17,19-20,29-32,34-39,42-47,77-78,81H,14,18,21-28,61H2,1-13H3,(H2,62,79)(H,66,88)(H,67,80)(H,68,84)(H,69,91)(H,70,82)(H,71,85)(H,72,83)(H,73,89)(H,74,87)(H,75,86)(H,76,90)(H4,63,64,65);1H4/t31-,32-,34+,35+,36-,37?,38-,39-,42-,43-,44+,45-,46-,47+;/m0./s1
• InChIKey: JDIIOXGMGRTAFO-WWDGPQQNSA-N
• XLogP: -3.42
• TPSA: 514.30 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 17
• Rotatable Bonds: 21
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1303.62
LogP ≤ 5	-3.42
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	17

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)-2-amino-N-[(2S)-1-[[(2S,5S,8R,11S,14S,23S,26R,27S)-20-(2-amino-2-oxoethyl)-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1S)-1-hydroxyethyl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-27-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4,4-dimethylpentanamide;methane?

The IUPAC name of (2R)-2-amino-N-[(2S)-1-[[(2S,5S,8R,11S,14S,23S,26R,27S)-20-(2-amino-2-oxoethyl)-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1S)-1-hydroxyethyl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-27-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4,4-dimethylpentanamide;methane (CID 158883621) is (2R)-2-amino-N-[(2S)-1-[[(2S,5S,8R,11S,14S,23S,26R,27S)-20-(2-amino-2-oxoethyl)-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1S)-1-hydroxyethyl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-27-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4,4-dimethylpentanamide;methane.

What is the SMILES notation for (2R)-2-amino-N-[(2S)-1-[[(2S,5S,8R,11S,14S,23S,26R,27S)-20-(2-amino-2-oxoethyl)-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1S)-1-hydroxyethyl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-27-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4,4-dimethylpentanamide;methane?

The canonical SMILES for (2R)-2-amino-N-[(2S)-1-[[(2S,5S,8R,11S,14S,23S,26R,27S)-20-(2-amino-2-oxoethyl)-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1S)-1-hydroxyethyl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-27-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4,4-dimethylpentanamide;methane is C.CC[C@H](C)[C@@H]1NC(=O)[C@@H](CCCN=C(N)N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H]([C@H](O)C(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)(C)C)NC(=O)[C@H](N)CC(C)(C)C)[C@@H](c2ccccc2)NC(=O)[C@H](CO)NC(=O)C(CC(N)=O)NC(=O)CNC(=O)[C@H]([C@H](C)O)NC1=O.

What is the InChIKey of (2R)-2-amino-N-[(2S)-1-[[(2S,5S,8R,11S,14S,23S,26R,27S)-20-(2-amino-2-oxoethyl)-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1S)-1-hydroxyethyl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-27-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4,4-dimethylpentanamide;methane?

The InChIKey is JDIIOXGMGRTAFO-WWDGPQQNSA-N. The full InChI is InChI=1S/C60H102N16O15.CH4/c1-14-31(6)42-55(89)73-43(32(7)78)54(88)66-27-41(80)67-37(24-40(62)79)51(85)71-39(28-77)53(87)74-44(33-19-16-15-17-20-33)45(75-52(86)38(26-60(11,12)13)70-48(82)34(61)25-59(8,9)10)56(90)76-46(47(81)30(4)5)57(91)69-36(23-29(2)3)50(84)68-35(49(83)72-42)21-18-22-65-58(63)64;/h15-17,19-20,29-32,34-39,42-47,77-78,81H,14,18,21-28,61H2,1-13H3,(H2,62,79)(H,66,88)(H,67,80)(H,68,84)(H,69,91)(H,70,82)(H,71,85)(H,72,83)(H,73,89)(H,74,87)(H,75,86)(H,76,90)(H4,63,64,65);1H4/t31-,32-,34+,35+,36-,37?,38-,39-,42-,43-,44+,45-,46-,47+;/m0./s1.

What are the key properties of (2R)-2-amino-N-[(2S)-1-[[(2S,5S,8R,11S,14S,23S,26R,27S)-20-(2-amino-2-oxoethyl)-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1S)-1-hydroxyethyl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-27-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4,4-dimethylpentanamide;methane?

(2R)-2-amino-N-[(2S)-1-[[(2S,5S,8R,11S,14S,23S,26R,27S)-20-(2-amino-2-oxoethyl)-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1S)-1-hydroxyethyl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-27-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4,4-dimethylpentanamide;methane has a molecular weight of 1303.62 g/mol, XLogP of -3.42, 21 rotatable bonds, 18 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-amino-N-[(2S)-1-[[(2S,5S,8R,11S,14S,23S,26R,27S)-20-(2-amino-2-oxoethyl)-11-[(2S)-butan-2-yl]-8-[3-(diaminomethylideneamino)propyl]-14-[(1S)-1-hydroxyethyl]-23-(hydroxymethyl)-2-[(1R)-1-hydroxy-2-methylpropyl]-5-(2-methylpropyl)-3,6,9,12,15,18,21,24,28-nonaoxo-26-phenyl-1,4,7,10,13,16,19,22,25-nonazacyclooctacos-27-yl]amino]-4,4-dimethyl-1-oxopentan-2-yl]-4,4-dimethylpentanamide;methane is sourced from PubChem (CID 158883621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).