ditert-butyl 2-[3-[(21S,22S)-12,16-diethyl-19-formyl-12,17,21,26-tetramethyl-11-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]butanedioate

C46H59N5O7 — CID 10079021

IUPACditert-butyl 2-[3-[(21S,22S)-12,16-diethyl-19-formyl-12,17,21,26-tetramethyl-11-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]butanedioate
SMILESCCc1c(C)c2[nH]c1cc1nc(cc3[nH]c4c(c5nc(c2C=O)[C@@H](C)[C@@H]5CCC(=O)NC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCc4c3C)C(=O)C1(C)CC
InChIInChI=1S/C46H59N5O7/c1-13-26-24(4)38-30(22-52)39-25(5)28(17-18-36(53)48-34(43(56)58-45(9,10)11)21-37(54)57-44(6,7)8)41(51-39)29-16-15-27-23(3)31(49-40(27)29)19-33-42(55)46(12,14-2)35(47-33)20-32(26)50-38/h19-20,22,25,28,34,49-50H,13-18,21H2,1-12H3,(H,48,53)/b31-19-,32-20-,33-19-,35-20-,38-30-,39-30-,41-29-/t25-,28-,34?,46?/m0/s1
InChIKeyPZPZWVQGKANJRX-GAMOGVJFSA-N
MW794.01 g/mol
LogP8.18
Rot. Bonds10

About ditert-butyl 2-[3-[(21S,22S)-12,16-diethyl-19-formyl-12,17,21,26-tetramethyl-11-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]butanedioate

ditert-butyl 2-[3-[(21S,22S)-12,16-diethyl-19-formyl-12,17,21,26-tetramethyl-11-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]butanedioate (PubChem CID 10079021) has the molecular formula C46H59N5O7 and a molecular weight of 794.01 g/mol. Its IUPAC name is ditert-butyl 2-[3-[(21S,22S)-12,16-diethyl-19-formyl-12,17,21,26-tetramethyl-11-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]butanedioate.

Molecular Properties

Compound Nameditert-butyl 2-[3-[(21S,22S)-12,16-diethyl-19-formyl-12,17,21,26-tetramethyl-11-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]butanedioate
PubChem CID10079021
Molecular FormulaC46H59N5O7
Molecular Weight794.01 g/mol
Exact Mass793.44
IUPAC Nameditert-butyl 2-[3-[(21S,22S)-12,16-diethyl-19-formyl-12,17,21,26-tetramethyl-11-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]butanedioate
SMILESCCc1c(C)c2[nH]c1cc1nc(cc3[nH]c4c(c5nc(c2C=O)[C@@H](C)[C@@H]5CCC(=O)NC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCc4c3C)C(=O)C1(C)CC
InChIInChI=1S/C46H59N5O7/c1-13-26-24(4)38-30(22-52)39-25(5)28(17-18-36(53)48-34(43(56)58-45(9,10)11)21-37(54)57-44(6,7)8)41(51-39)29-16-15-27-23(3)31(49-40(27)29)19-33-42(55)46(12,14-2)35(47-33)20-32(26)50-38/h19-20,22,25,28,34,49-50H,13-18,21H2,1-12H3,(H,48,53)/b31-19-,32-20-,33-19-,35-20-,38-30-,39-30-,41-29-/t25-,28-,34?,46?/m0/s1
InChIKeyPZPZWVQGKANJRX-GAMOGVJFSA-N
XLogP8.18
TPSA173.20 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.01
LogP ≤ 58.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze ditert-butyl 2-[3-[(21S,22S)-12,16-diethyl-19-formyl-12,17,21,26-tetramethyl-11-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[3-[(21S,22S)-12,16-diethyl-19-formyl-12,17,21,26-tetramethyl-11-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]butanedioate?
The IUPAC name of ditert-butyl 2-[3-[(21S,22S)-12,16-diethyl-19-formyl-12,17,21,26-tetramethyl-11-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]butanedioate (CID 10079021) is ditert-butyl 2-[3-[(21S,22S)-12,16-diethyl-19-formyl-12,17,21,26-tetramethyl-11-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]butanedioate.
What is the SMILES notation for ditert-butyl 2-[3-[(21S,22S)-12,16-diethyl-19-formyl-12,17,21,26-tetramethyl-11-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]butanedioate?
The canonical SMILES for ditert-butyl 2-[3-[(21S,22S)-12,16-diethyl-19-formyl-12,17,21,26-tetramethyl-11-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]butanedioate is CCc1c(C)c2[nH]c1cc1nc(cc3[nH]c4c(c5nc(c2C=O)[C@@H](C)[C@@H]5CCC(=O)NC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CCc4c3C)C(=O)C1(C)CC.
What is the InChIKey of ditert-butyl 2-[3-[(21S,22S)-12,16-diethyl-19-formyl-12,17,21,26-tetramethyl-11-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]butanedioate?
The InChIKey is PZPZWVQGKANJRX-GAMOGVJFSA-N. The full InChI is InChI=1S/C46H59N5O7/c1-13-26-24(4)38-30(22-52)39-25(5)28(17-18-36(53)48-34(43(56)58-45(9,10)11)21-37(54)57-44(6,7)8)41(51-39)29-16-15-27-23(3)31(49-40(27)29)19-33-42(55)46(12,14-2)35(47-33)20-32(26)50-38/h19-20,22,25,28,34,49-50H,13-18,21H2,1-12H3,(H,48,53)/b31-19-,32-20-,33-19-,35-20-,38-30-,39-30-,41-29-/t25-,28-,34?,46?/m0/s1.
What are the key properties of ditert-butyl 2-[3-[(21S,22S)-12,16-diethyl-19-formyl-12,17,21,26-tetramethyl-11-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]butanedioate?
ditert-butyl 2-[3-[(21S,22S)-12,16-diethyl-19-formyl-12,17,21,26-tetramethyl-11-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]butanedioate has a molecular weight of 794.01 g/mol, XLogP of 8.18, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-[3-[(21S,22S)-12,16-diethyl-19-formyl-12,17,21,26-tetramethyl-11-oxo-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),8,10(25),13,15,17,19-nonaen-22-yl]propanoylamino]butanedioate is sourced from PubChem (CID 10079021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).