(2S)-2-amino-N-[[(1S,2S,10R,12S,13S)-12,18-dihydroxy-7-methoxy-6,16,17,21-tetramethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15,17,19-pentaen-10-yl]methyl]propanamide

C28H36N4O6 — CID 118012640

IUPAC(2S)-2-amino-N-[[(1S,2S,10R,12S,13S)-12,18-dihydroxy-7-methoxy-6,16,17,21-tetramethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15,17,19-pentaen-10-yl]methyl]propanamide
SMILESCOC1=C(C)C(=O)C2=C(C1=O)[C@H](CNC(=O)[C@H](C)N)N1[C@@H](O)[C@@H]3Cc4c(cc(O)c(C)c4C)[C@@H]([C@@H]1C2)N3C
InChIInChI=1S/C28H36N4O6/c1-11-12(2)21(33)9-16-15(11)7-19-28(37)32-18(23(16)31(19)5)8-17-22(20(32)10-30-27(36)14(4)29)25(35)26(38-6)13(3)24(17)34/h9,14,18-20,23,28,33,37H,7-8,10,29H2,1-6H3,(H,30,36)/t14-,18-,19-,20-,23-,28-/m0/s1
InChIKeyJLGDGXMPJLJAOR-CTRHOJARSA-N
MW524.62 g/mol
LogP0.51
Rot. Bonds4

About (2S)-2-amino-N-[[(1S,2S,10R,12S,13S)-12,18-dihydroxy-7-methoxy-6,16,17,21-tetramethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15,17,19-pentaen-10-yl]methyl]propanamide

(2S)-2-amino-N-[[(1S,2S,10R,12S,13S)-12,18-dihydroxy-7-methoxy-6,16,17,21-tetramethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15,17,19-pentaen-10-yl]methyl]propanamide (PubChem CID 118012640) has the molecular formula C28H36N4O6 and a molecular weight of 524.62 g/mol. Its IUPAC name is (2S)-2-amino-N-[[(1S,2S,10R,12S,13S)-12,18-dihydroxy-7-methoxy-6,16,17,21-tetramethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15,17,19-pentaen-10-yl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[[(1S,2S,10R,12S,13S)-12,18-dihydroxy-7-methoxy-6,16,17,21-tetramethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15,17,19-pentaen-10-yl]methyl]propanamide
PubChem CID118012640
Molecular FormulaC28H36N4O6
Molecular Weight524.62 g/mol
Exact Mass524.26
IUPAC Name(2S)-2-amino-N-[[(1S,2S,10R,12S,13S)-12,18-dihydroxy-7-methoxy-6,16,17,21-tetramethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15,17,19-pentaen-10-yl]methyl]propanamide
SMILESCOC1=C(C)C(=O)C2=C(C1=O)[C@H](CNC(=O)[C@H](C)N)N1[C@@H](O)[C@@H]3Cc4c(cc(O)c(C)c4C)[C@@H]([C@@H]1C2)N3C
InChIInChI=1S/C28H36N4O6/c1-11-12(2)21(33)9-16-15(11)7-19-28(37)32-18(23(16)31(19)5)8-17-22(20(32)10-30-27(36)14(4)29)25(35)26(38-6)13(3)24(17)34/h9,14,18-20,23,28,33,37H,7-8,10,29H2,1-6H3,(H,30,36)/t14-,18-,19-,20-,23-,28-/m0/s1
InChIKeyJLGDGXMPJLJAOR-CTRHOJARSA-N
XLogP0.51
TPSA145.43 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 50.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

Analyze (2S)-2-amino-N-[[(1S,2S,10R,12S,13S)-12,18-dihydroxy-7-methoxy-6,16,17,21-tetramethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15,17,19-pentaen-10-yl]methyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[[(1S,2S,10R,12S,13S)-12,18-dihydroxy-7-methoxy-6,16,17,21-tetramethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15,17,19-pentaen-10-yl]methyl]propanamide?
The IUPAC name of (2S)-2-amino-N-[[(1S,2S,10R,12S,13S)-12,18-dihydroxy-7-methoxy-6,16,17,21-tetramethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15,17,19-pentaen-10-yl]methyl]propanamide (CID 118012640) is (2S)-2-amino-N-[[(1S,2S,10R,12S,13S)-12,18-dihydroxy-7-methoxy-6,16,17,21-tetramethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15,17,19-pentaen-10-yl]methyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-[[(1S,2S,10R,12S,13S)-12,18-dihydroxy-7-methoxy-6,16,17,21-tetramethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15,17,19-pentaen-10-yl]methyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-[[(1S,2S,10R,12S,13S)-12,18-dihydroxy-7-methoxy-6,16,17,21-tetramethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15,17,19-pentaen-10-yl]methyl]propanamide is COC1=C(C)C(=O)C2=C(C1=O)[C@H](CNC(=O)[C@H](C)N)N1[C@@H](O)[C@@H]3Cc4c(cc(O)c(C)c4C)[C@@H]([C@@H]1C2)N3C.
What is the InChIKey of (2S)-2-amino-N-[[(1S,2S,10R,12S,13S)-12,18-dihydroxy-7-methoxy-6,16,17,21-tetramethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15,17,19-pentaen-10-yl]methyl]propanamide?
The InChIKey is JLGDGXMPJLJAOR-CTRHOJARSA-N. The full InChI is InChI=1S/C28H36N4O6/c1-11-12(2)21(33)9-16-15(11)7-19-28(37)32-18(23(16)31(19)5)8-17-22(20(32)10-30-27(36)14(4)29)25(35)26(38-6)13(3)24(17)34/h9,14,18-20,23,28,33,37H,7-8,10,29H2,1-6H3,(H,30,36)/t14-,18-,19-,20-,23-,28-/m0/s1.
What are the key properties of (2S)-2-amino-N-[[(1S,2S,10R,12S,13S)-12,18-dihydroxy-7-methoxy-6,16,17,21-tetramethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15,17,19-pentaen-10-yl]methyl]propanamide?
(2S)-2-amino-N-[[(1S,2S,10R,12S,13S)-12,18-dihydroxy-7-methoxy-6,16,17,21-tetramethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15,17,19-pentaen-10-yl]methyl]propanamide has a molecular weight of 524.62 g/mol, XLogP of 0.51, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[[(1S,2S,10R,12S,13S)-12,18-dihydroxy-7-methoxy-6,16,17,21-tetramethyl-5,8-dioxo-11,21-diazapentacyclo[11.7.1.02,11.04,9.015,20]henicosa-4(9),6,15,17,19-pentaen-10-yl]methyl]propanamide is sourced from PubChem (CID 118012640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).