tert-butyl N-[2-[[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-2-oxoethyl]carbamate;ethane;molecular hydrogen

C37H47N5O6 — CID 155737034

About tert-butyl N-[2-[[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-2-oxoethyl]carbamate;ethane;molecular hydrogen

tert-butyl N-[2-[[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-2-oxoethyl]carbamate;ethane;molecular hydrogen (PubChem CID 155737034) has the molecular formula C37H47N5O6 and a molecular weight of 657.81 g/mol. Its IUPAC name is tert-butyl N-[2-[[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-2-oxoethyl]carbamate;ethane;molecular hydrogen.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-2-oxoethyl]carbamate;ethane;molecular hydrogen
• PubChem CID: 155737034
• Molecular Formula: C37H47N5O6
• Molecular Weight: 657.81 g/mol
• Exact Mass: 657.35
• IUPAC Name: tert-butyl N-[2-[[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-2-oxoethyl]carbamate;ethane;molecular hydrogen
• SMILES: CC.CO[C@@H]1[C@H](N(C)C(=O)CNC(=O)OC(C)(C)C)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4.[H][H].[H][H]
• InChI: InChI=1S/C35H37N5O6.C2H6.2H2/c1-34(2,3)46-33(43)37-17-24(41)38(5)23-15-25-39-21-13-9-7-11-18(21)27-28-20(16-36-32(28)42)26-19-12-8-10-14-22(19)40(30(26)29(27)39)35(4,45-25)31(23)44-6;1-2;;/h7-14,23,25,31H,15-17H2,1-6H3,(H,36,42)(H,37,43);1-2H3;2*1H/t23-,25-,31-,35+;;;/m1.../s1
• InChIKey: BHUYBRQEIYHXIU-JIOXGNSPSA-N
• XLogP: 6.64
• TPSA: 116.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.81
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-2-oxoethyl]carbamate;ethane;molecular hydrogen?

The IUPAC name of tert-butyl N-[2-[[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-2-oxoethyl]carbamate;ethane;molecular hydrogen (CID 155737034) is tert-butyl N-[2-[[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-2-oxoethyl]carbamate;ethane;molecular hydrogen.

What is the SMILES notation for tert-butyl N-[2-[[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-2-oxoethyl]carbamate;ethane;molecular hydrogen?

The canonical SMILES for tert-butyl N-[2-[[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-2-oxoethyl]carbamate;ethane;molecular hydrogen is CC.CO[C@@H]1[C@H](N(C)C(=O)CNC(=O)OC(C)(C)C)C[C@H]2O[C@]1(C)n1c3ccccc3c3c4c(c5c6ccccc6n2c5c31)C(=O)NC4.[H][H].[H][H].

What is the InChIKey of tert-butyl N-[2-[[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-2-oxoethyl]carbamate;ethane;molecular hydrogen?

The InChIKey is BHUYBRQEIYHXIU-JIOXGNSPSA-N. The full InChI is InChI=1S/C35H37N5O6.C2H6.2H2/c1-34(2,3)46-33(43)37-17-24(41)38(5)23-15-25-39-21-13-9-7-11-18(21)27-28-20(16-36-32(28)42)26-19-12-8-10-14-22(19)40(30(26)29(27)39)35(4,45-25)31(23)44-6;1-2;;/h7-14,23,25,31H,15-17H2,1-6H3,(H,36,42)(H,37,43);1-2H3;2*1H/t23-,25-,31-,35+;;;/m1.../s1.

What are the key properties of tert-butyl N-[2-[[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-2-oxoethyl]carbamate;ethane;molecular hydrogen?

tert-butyl N-[2-[[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-2-oxoethyl]carbamate;ethane;molecular hydrogen has a molecular weight of 657.81 g/mol, XLogP of 6.64, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[(2S,3R,4R,6R)-3-methoxy-2-methyl-16-oxo-29-oxa-1,7,17-triazaoctacyclo[12.12.2.12,6.07,28.08,13.015,19.020,27.021,26]nonacosa-8,10,12,14,19,21,23,25,27-nonaen-4-yl]-methylamino]-2-oxoethyl]carbamate;ethane;molecular hydrogen is sourced from PubChem (CID 155737034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).