(2S)-2-(1-hydroxyethylamino)-N-[5'-hydroxy-7'-[[(2S)-2-(1-hydroxyethylamino)-8-oxononanoyl]-methylamino]-3,5'-dioxospiro[2-benzofuran-1,10'-acridophosphine]-3'-yl]-N-methyl-8-oxononanamide

C44H57N4O10P — CID 158089017

IUPAC(2S)-2-(1-hydroxyethylamino)-N-[5'-hydroxy-7'-[[(2S)-2-(1-hydroxyethylamino)-8-oxononanoyl]-methylamino]-3,5'-dioxospiro[2-benzofuran-1,10'-acridophosphine]-3'-yl]-N-methyl-8-oxononanamide
SMILESCC(=O)CCCCC[C@H](NC(C)O)C(=O)N(C)c1ccc2c(c1)P(=O)(O)c1cc(N(C)C(=O)[C@H](CCCCCC(C)=O)NC(C)O)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C44H57N4O10P/c1-27(49)15-9-7-11-19-37(45-29(3)51)41(53)47(5)31-21-23-35-39(25-31)59(56,57)40-26-32(22-24-36(40)44(35)34-18-14-13-17-33(34)43(55)58-44)48(6)42(54)38(46-30(4)52)20-12-8-10-16-28(2)50/h13-14,17-18,21-26,29-30,37-38,45-46,51-52H,7-12,15-16,19-20H2,1-6H3,(H,56,57)/t29?,30?,37-,38-,44?/m0/s1
InChIKeyRBYNDPSFJLERRS-YTSQUJPNSA-N
MW832.93 g/mol
LogP4.28
Rot. Bonds20

About (2S)-2-(1-hydroxyethylamino)-N-[5'-hydroxy-7'-[[(2S)-2-(1-hydroxyethylamino)-8-oxononanoyl]-methylamino]-3,5'-dioxospiro[2-benzofuran-1,10'-acridophosphine]-3'-yl]-N-methyl-8-oxononanamide

(2S)-2-(1-hydroxyethylamino)-N-[5'-hydroxy-7'-[[(2S)-2-(1-hydroxyethylamino)-8-oxononanoyl]-methylamino]-3,5'-dioxospiro[2-benzofuran-1,10'-acridophosphine]-3'-yl]-N-methyl-8-oxononanamide (PubChem CID 158089017) has the molecular formula C44H57N4O10P and a molecular weight of 832.93 g/mol. Its IUPAC name is (2S)-2-(1-hydroxyethylamino)-N-[5'-hydroxy-7'-[[(2S)-2-(1-hydroxyethylamino)-8-oxononanoyl]-methylamino]-3,5'-dioxospiro[2-benzofuran-1,10'-acridophosphine]-3'-yl]-N-methyl-8-oxononanamide.

Molecular Properties

Compound Name(2S)-2-(1-hydroxyethylamino)-N-[5'-hydroxy-7'-[[(2S)-2-(1-hydroxyethylamino)-8-oxononanoyl]-methylamino]-3,5'-dioxospiro[2-benzofuran-1,10'-acridophosphine]-3'-yl]-N-methyl-8-oxononanamide
PubChem CID158089017
Molecular FormulaC44H57N4O10P
Molecular Weight832.93 g/mol
Exact Mass832.38
IUPAC Name(2S)-2-(1-hydroxyethylamino)-N-[5'-hydroxy-7'-[[(2S)-2-(1-hydroxyethylamino)-8-oxononanoyl]-methylamino]-3,5'-dioxospiro[2-benzofuran-1,10'-acridophosphine]-3'-yl]-N-methyl-8-oxononanamide
SMILESCC(=O)CCCCC[C@H](NC(C)O)C(=O)N(C)c1ccc2c(c1)P(=O)(O)c1cc(N(C)C(=O)[C@H](CCCCCC(C)=O)NC(C)O)ccc1C21OC(=O)c2ccccc21
InChIInChI=1S/C44H57N4O10P/c1-27(49)15-9-7-11-19-37(45-29(3)51)41(53)47(5)31-21-23-35-39(25-31)59(56,57)40-26-32(22-24-36(40)44(35)34-18-14-13-17-33(34)43(55)58-44)48(6)42(54)38(46-30(4)52)20-12-8-10-16-28(2)50/h13-14,17-18,21-26,29-30,37-38,45-46,51-52H,7-12,15-16,19-20H2,1-6H3,(H,56,57)/t29?,30?,37-,38-,44?/m0/s1
InChIKeyRBYNDPSFJLERRS-YTSQUJPNSA-N
XLogP4.28
TPSA202.88 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.93
LogP ≤ 54.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (2S)-2-(1-hydroxyethylamino)-N-[5'-hydroxy-7'-[[(2S)-2-(1-hydroxyethylamino)-8-oxononanoyl]-methylamino]-3,5'-dioxospiro[2-benzofuran-1,10'-acridophosphine]-3'-yl]-N-methyl-8-oxononanamide with MolForge

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Related Compounds

3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;tetradecanoic acid
CID 89438548
4-[(5-acetamido-6-oxooctyl)amino]-4-oxobutanoic acid;N-(5-acetamido-6-oxooctyl)-4-oxopentanamide;3',6'-dimethylspiro[2-benzofuran-3,9'-xanthene]-1-one
CID 157474297
bis(3',6'-bis(dimethylamino)spiro[2-benzofuran-3,9'-xanthene]-1-one);ethane
CID 158025143
N-(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl)hexanamide
CID 177336949
[6'-(2,3-dihydroxypropoxy)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl] acetate
CID 101336735
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;N,N-dimethylmethanamine
CID 174621018
(6'-hydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl) octanoate
CID 130229809
4-[[5-acetamido-6-[[6'-[[2-acetamido-6-(3-carboxypropanoylamino)hexanoyl]amino]-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]amino]-6-oxohexyl]amino]pent-4-enoic acid
CID 130217015
2'-anilino-3'-methyl-6'-[octyl(propan-2-yl)amino]spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 139833516
3',6'-dihydroxyspiro[2-benzofuran-3,9'-xanthene]-1-one;ethanol
CID 66716560
methyl (2S)-6-amino-2-[[(2R)-2-[[6'-(dimethylamino)-3-oxospiro[2-benzofuran-1,9'-xanthene]-3'-yl]oxycarbonyl-methylamino]-3-propanoylsulfanylpropanoyl]amino]hexanoate
CID 134554627
3',6'-bis(triazirin-1-yl)spiro[2-benzofuran-3,9'-xanthene]-1-one
CID 2840289

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-hydroxyethylamino)-N-[5'-hydroxy-7'-[[(2S)-2-(1-hydroxyethylamino)-8-oxononanoyl]-methylamino]-3,5'-dioxospiro[2-benzofuran-1,10'-acridophosphine]-3'-yl]-N-methyl-8-oxononanamide?
The IUPAC name of (2S)-2-(1-hydroxyethylamino)-N-[5'-hydroxy-7'-[[(2S)-2-(1-hydroxyethylamino)-8-oxononanoyl]-methylamino]-3,5'-dioxospiro[2-benzofuran-1,10'-acridophosphine]-3'-yl]-N-methyl-8-oxononanamide (CID 158089017) is (2S)-2-(1-hydroxyethylamino)-N-[5'-hydroxy-7'-[[(2S)-2-(1-hydroxyethylamino)-8-oxononanoyl]-methylamino]-3,5'-dioxospiro[2-benzofuran-1,10'-acridophosphine]-3'-yl]-N-methyl-8-oxononanamide.
What is the SMILES notation for (2S)-2-(1-hydroxyethylamino)-N-[5'-hydroxy-7'-[[(2S)-2-(1-hydroxyethylamino)-8-oxononanoyl]-methylamino]-3,5'-dioxospiro[2-benzofuran-1,10'-acridophosphine]-3'-yl]-N-methyl-8-oxononanamide?
The canonical SMILES for (2S)-2-(1-hydroxyethylamino)-N-[5'-hydroxy-7'-[[(2S)-2-(1-hydroxyethylamino)-8-oxononanoyl]-methylamino]-3,5'-dioxospiro[2-benzofuran-1,10'-acridophosphine]-3'-yl]-N-methyl-8-oxononanamide is CC(=O)CCCCC[C@H](NC(C)O)C(=O)N(C)c1ccc2c(c1)P(=O)(O)c1cc(N(C)C(=O)[C@H](CCCCCC(C)=O)NC(C)O)ccc1C21OC(=O)c2ccccc21.
What is the InChIKey of (2S)-2-(1-hydroxyethylamino)-N-[5'-hydroxy-7'-[[(2S)-2-(1-hydroxyethylamino)-8-oxononanoyl]-methylamino]-3,5'-dioxospiro[2-benzofuran-1,10'-acridophosphine]-3'-yl]-N-methyl-8-oxononanamide?
The InChIKey is RBYNDPSFJLERRS-YTSQUJPNSA-N. The full InChI is InChI=1S/C44H57N4O10P/c1-27(49)15-9-7-11-19-37(45-29(3)51)41(53)47(5)31-21-23-35-39(25-31)59(56,57)40-26-32(22-24-36(40)44(35)34-18-14-13-17-33(34)43(55)58-44)48(6)42(54)38(46-30(4)52)20-12-8-10-16-28(2)50/h13-14,17-18,21-26,29-30,37-38,45-46,51-52H,7-12,15-16,19-20H2,1-6H3,(H,56,57)/t29?,30?,37-,38-,44?/m0/s1.
What are the key properties of (2S)-2-(1-hydroxyethylamino)-N-[5'-hydroxy-7'-[[(2S)-2-(1-hydroxyethylamino)-8-oxononanoyl]-methylamino]-3,5'-dioxospiro[2-benzofuran-1,10'-acridophosphine]-3'-yl]-N-methyl-8-oxononanamide?
(2S)-2-(1-hydroxyethylamino)-N-[5'-hydroxy-7'-[[(2S)-2-(1-hydroxyethylamino)-8-oxononanoyl]-methylamino]-3,5'-dioxospiro[2-benzofuran-1,10'-acridophosphine]-3'-yl]-N-methyl-8-oxononanamide has a molecular weight of 832.93 g/mol, XLogP of 4.28, 20 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-hydroxyethylamino)-N-[5'-hydroxy-7'-[[(2S)-2-(1-hydroxyethylamino)-8-oxononanoyl]-methylamino]-3,5'-dioxospiro[2-benzofuran-1,10'-acridophosphine]-3'-yl]-N-methyl-8-oxononanamide is sourced from PubChem (CID 158089017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).