(2S)-6-[acetyl(acetyloxy)amino]-2-[(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carbonyl)amino]hexanoic acid

C43H46N4O9 — CID 134556007

IUPAC(2S)-6-[acetyl(acetyloxy)amino]-2-[(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carbonyl)amino]hexanoic acid
SMILESCC(=O)ON(CCCC[C@H](NC(=O)c1ccc2c(c1)C(=O)OC21c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCCN4CCC3)C(=O)O)C(C)=O
InChIInChI=1S/C43H46N4O9/c1-24(48)47(56-25(2)49)20-4-3-13-35(41(51)52)44-40(50)28-14-15-32-31(21-28)42(53)55-43(32)33-22-26-9-5-16-45-18-7-11-29(36(26)45)38(33)54-39-30-12-8-19-46-17-6-10-27(37(30)46)23-34(39)43/h14-15,21-23,35H,3-13,16-20H2,1-2H3,(H,44,50)(H,51,52)/t35-/m0/s1
InChIKeyLURNZVOAYZARIE-DHUJRADRSA-N
MW762.86 g/mol
LogP5.33
Rot. Bonds8

About (2S)-6-[acetyl(acetyloxy)amino]-2-[(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carbonyl)amino]hexanoic acid

(2S)-6-[acetyl(acetyloxy)amino]-2-[(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carbonyl)amino]hexanoic acid (PubChem CID 134556007) has the molecular formula C43H46N4O9 and a molecular weight of 762.86 g/mol. Its IUPAC name is (2S)-6-[acetyl(acetyloxy)amino]-2-[(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carbonyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-[acetyl(acetyloxy)amino]-2-[(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carbonyl)amino]hexanoic acid
PubChem CID134556007
Molecular FormulaC43H46N4O9
Molecular Weight762.86 g/mol
Exact Mass762.33
IUPAC Name(2S)-6-[acetyl(acetyloxy)amino]-2-[(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carbonyl)amino]hexanoic acid
SMILESCC(=O)ON(CCCC[C@H](NC(=O)c1ccc2c(c1)C(=O)OC21c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCCN4CCC3)C(=O)O)C(C)=O
InChIInChI=1S/C43H46N4O9/c1-24(48)47(56-25(2)49)20-4-3-13-35(41(51)52)44-40(50)28-14-15-32-31(21-28)42(53)55-43(32)33-22-26-9-5-16-45-18-7-11-29(36(26)45)38(33)54-39-30-12-8-19-46-17-6-10-27(37(30)46)23-34(39)43/h14-15,21-23,35H,3-13,16-20H2,1-2H3,(H,44,50)(H,51,52)/t35-/m0/s1
InChIKeyLURNZVOAYZARIE-DHUJRADRSA-N
XLogP5.33
TPSA155.02 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.86
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (2S)-6-[acetyl(acetyloxy)amino]-2-[(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carbonyl)amino]hexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-6-[acetyl(acetyloxy)amino]-2-[(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carbonyl)amino]hexanoic acid?
The IUPAC name of (2S)-6-[acetyl(acetyloxy)amino]-2-[(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carbonyl)amino]hexanoic acid (CID 134556007) is (2S)-6-[acetyl(acetyloxy)amino]-2-[(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carbonyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-6-[acetyl(acetyloxy)amino]-2-[(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carbonyl)amino]hexanoic acid?
The canonical SMILES for (2S)-6-[acetyl(acetyloxy)amino]-2-[(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carbonyl)amino]hexanoic acid is CC(=O)ON(CCCC[C@H](NC(=O)c1ccc2c(c1)C(=O)OC21c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCC1)CCCN4CCC3)C(=O)O)C(C)=O.
What is the InChIKey of (2S)-6-[acetyl(acetyloxy)amino]-2-[(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carbonyl)amino]hexanoic acid?
The InChIKey is LURNZVOAYZARIE-DHUJRADRSA-N. The full InChI is InChI=1S/C43H46N4O9/c1-24(48)47(56-25(2)49)20-4-3-13-35(41(51)52)44-40(50)28-14-15-32-31(21-28)42(53)55-43(32)33-22-26-9-5-16-45-18-7-11-29(36(26)45)38(33)54-39-30-12-8-19-46-17-6-10-27(37(30)46)23-34(39)43/h14-15,21-23,35H,3-13,16-20H2,1-2H3,(H,44,50)(H,51,52)/t35-/m0/s1.
What are the key properties of (2S)-6-[acetyl(acetyloxy)amino]-2-[(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carbonyl)amino]hexanoic acid?
(2S)-6-[acetyl(acetyloxy)amino]-2-[(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carbonyl)amino]hexanoic acid has a molecular weight of 762.86 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[acetyl(acetyloxy)amino]-2-[(3-oxospiro[2-benzofuran-1,16'-3-oxa-9,23-diazaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4(15),5(28),13,18-hexaene]-5-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 134556007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).