tert-butyl N-[(2S)-1-(25-methyl-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-24-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate

C40H46N6O7 — CID 90898927

About tert-butyl N-[(2S)-1-(25-methyl-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-24-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate

tert-butyl N-[(2S)-1-(25-methyl-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-24-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate (PubChem CID 90898927) has the molecular formula C40H46N6O7 and a molecular weight of 722.84 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(25-methyl-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-24-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-(25-methyl-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-24-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
• PubChem CID: 90898927
• Molecular Formula: C40H46N6O7
• Molecular Weight: 722.84 g/mol
• Exact Mass: 722.34
• IUPAC Name: tert-butyl N-[(2S)-1-(25-methyl-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-24-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate
• SMILES: CC1Cn2c3c(cccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)NC4=O)CN1C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C40H46N6O7/c1-21-19-46-32-22(20-45(21)36(49)26(43-38(51)53-40(5,6)7)17-10-11-18-41-37(50)52-39(2,3)4)13-12-15-24(32)28-30-29(34(47)44-35(30)48)27-23-14-8-9-16-25(23)42-31(27)33(28)46/h8-9,12-16,21,26,42H,10-11,17-20H2,1-7H3,(H,41,50)(H,43,51)(H,44,47,48)/t21?,26-/m0/s1
• InChIKey: ROMRKWXIBSHPTL-UQTORGHUSA-N
• XLogP: 6.63
• TPSA: 163.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.84
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(25-methyl-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-24-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-(25-methyl-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-24-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate (CID 90898927) is tert-butyl N-[(2S)-1-(25-methyl-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-24-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-(25-methyl-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-24-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-(25-methyl-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-24-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate is CC1Cn2c3c(cccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)NC4=O)CN1C(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-(25-methyl-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-24-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?

The InChIKey is ROMRKWXIBSHPTL-UQTORGHUSA-N. The full InChI is InChI=1S/C40H46N6O7/c1-21-19-46-32-22(20-45(21)36(49)26(43-38(51)53-40(5,6)7)17-10-11-18-41-37(50)52-39(2,3)4)13-12-15-24(32)28-30-29(34(47)44-35(30)48)27-23-14-8-9-16-25(23)42-31(27)33(28)46/h8-9,12-16,21,26,42H,10-11,17-20H2,1-7H3,(H,41,50)(H,43,51)(H,44,47,48)/t21?,26-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-(25-methyl-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-24-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate?

tert-butyl N-[(2S)-1-(25-methyl-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-24-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate has a molecular weight of 722.84 g/mol, XLogP of 6.63, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-(25-methyl-13,15-dioxo-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaen-24-yl)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxohexan-2-yl]carbamate is sourced from PubChem (CID 90898927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).