carbon dioxide;(2S,5S)-N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R)-1-phenylpropan-2-yl]amino]propyl]piperidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide

C41H68N4O8 — CID 159112979

About carbon dioxide;(2S,5S)-N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R)-1-phenylpropan-2-yl]amino]propyl]piperidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide

carbon dioxide;(2S,5S)-N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R)-1-phenylpropan-2-yl]amino]propyl]piperidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide (PubChem CID 159112979) has the molecular formula C41H68N4O8 and a molecular weight of 745.02 g/mol. Its IUPAC name is carbon dioxide;(2S,5S)-N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R)-1-phenylpropan-2-yl]amino]propyl]piperidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide.

Molecular Properties

• Compound Name: carbon dioxide;(2S,5S)-N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R)-1-phenylpropan-2-yl]amino]propyl]piperidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide
• PubChem CID: 159112979
• Molecular Formula: C41H68N4O8
• Molecular Weight: 745.02 g/mol
• Exact Mass: 744.50
• IUPAC Name: carbon dioxide;(2S,5S)-N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R)-1-phenylpropan-2-yl]amino]propyl]piperidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide
• SMILES: CCC(C)[C@H](NC(=O)[C@@H](CC(=O)[C@@H](NC)C(C)C)C(C)C)[C@@H](CC(=O)N1CCCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)Cc1ccccc1)OC.O=C=O
• InChI: InChI=1S/C40H68N4O6.CO2/c1-12-27(6)37(43-40(48)31(25(2)3)23-33(45)36(41-9)26(4)5)34(49-10)24-35(46)44-21-17-16-20-32(44)38(50-11)29(8)39(47)42-28(7)22-30-18-14-13-15-19-30;2-1-3/h13-15,18-19,25-29,31-32,34,36-38,41H,12,16-17,20-24H2,1-11H3,(H,42,47)(H,43,48);/t27?,28-,29-,31+,32+,34-,36+,37+,38-;/m1./s1
• InChIKey: KESQMSPKTJWKGQ-AOLRTUFFSA-N
• XLogP: 4.59
• TPSA: 160.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	745.02
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of carbon dioxide;(2S,5S)-N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R)-1-phenylpropan-2-yl]amino]propyl]piperidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide?

The IUPAC name of carbon dioxide;(2S,5S)-N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R)-1-phenylpropan-2-yl]amino]propyl]piperidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide (CID 159112979) is carbon dioxide;(2S,5S)-N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R)-1-phenylpropan-2-yl]amino]propyl]piperidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide.

What is the SMILES notation for carbon dioxide;(2S,5S)-N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R)-1-phenylpropan-2-yl]amino]propyl]piperidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide?

The canonical SMILES for carbon dioxide;(2S,5S)-N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R)-1-phenylpropan-2-yl]amino]propyl]piperidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide is CCC(C)[C@H](NC(=O)[C@@H](CC(=O)[C@@H](NC)C(C)C)C(C)C)[C@@H](CC(=O)N1CCCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)Cc1ccccc1)OC.O=C=O.

What is the InChIKey of carbon dioxide;(2S,5S)-N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R)-1-phenylpropan-2-yl]amino]propyl]piperidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide?

The InChIKey is KESQMSPKTJWKGQ-AOLRTUFFSA-N. The full InChI is InChI=1S/C40H68N4O6.CO2/c1-12-27(6)37(43-40(48)31(25(2)3)23-33(45)36(41-9)26(4)5)34(49-10)24-35(46)44-21-17-16-20-32(44)38(50-11)29(8)39(47)42-28(7)22-30-18-14-13-15-19-30;2-1-3/h13-15,18-19,25-29,31-32,34,36-38,41H,12,16-17,20-24H2,1-11H3,(H,42,47)(H,43,48);/t27?,28-,29-,31+,32+,34-,36+,37+,38-;/m1./s1.

What are the key properties of carbon dioxide;(2S,5S)-N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R)-1-phenylpropan-2-yl]amino]propyl]piperidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide?

carbon dioxide;(2S,5S)-N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R)-1-phenylpropan-2-yl]amino]propyl]piperidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide has a molecular weight of 745.02 g/mol, XLogP of 4.59, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for carbon dioxide;(2S,5S)-N-[(3R,4S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2R)-1-phenylpropan-2-yl]amino]propyl]piperidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-6-methyl-5-(methylamino)-4-oxo-2-propan-2-ylheptanamide is sourced from PubChem (CID 159112979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).