(2R)-2-acetamido-2-[(8R,11S,14R)-14-[[(2R)-2-amino-4-methylpentanoyl]amino]-11-benzyl-5-hydroxy-4-methoxy-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-8-yl]acetic acid

C36H42N6O11 — CID 11846454

IUPAC(2R)-2-acetamido-2-[(8R,11S,14R)-14-[[(2R)-2-amino-4-methylpentanoyl]amino]-11-benzyl-5-hydroxy-4-methoxy-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-8-yl]acetic acid
SMILESCOc1c(O)cc2cc1Oc1ccc(cc1[N+](=O)[O-])C[C@@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@@H](NC(C)=O)C(=O)O
InChIInChI=1S/C36H42N6O11/c1-18(2)12-23(37)33(45)39-25-14-21-10-11-28(26(15-21)42(50)51)53-29-17-22(16-27(44)32(29)52-4)30(31(36(48)49)38-19(3)43)41-35(47)24(40-34(25)46)13-20-8-6-5-7-9-20/h5-11,15-18,23-25,30-31,44H,12-14,37H2,1-4H3,(H,38,43)(H,39,45)(H,40,46)(H,41,47)(H,48,49)/t23-,24+,25-,30-,31-/m1/s1
InChIKeyXFQXHVUZGVJWDV-OWNMZICASA-N
MW734.76 g/mol
LogP1.99
Rot. Bonds11

About (2R)-2-acetamido-2-[(8R,11S,14R)-14-[[(2R)-2-amino-4-methylpentanoyl]amino]-11-benzyl-5-hydroxy-4-methoxy-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-8-yl]acetic acid

(2R)-2-acetamido-2-[(8R,11S,14R)-14-[[(2R)-2-amino-4-methylpentanoyl]amino]-11-benzyl-5-hydroxy-4-methoxy-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-8-yl]acetic acid (PubChem CID 11846454) has the molecular formula C36H42N6O11 and a molecular weight of 734.76 g/mol. Its IUPAC name is (2R)-2-acetamido-2-[(8R,11S,14R)-14-[[(2R)-2-amino-4-methylpentanoyl]amino]-11-benzyl-5-hydroxy-4-methoxy-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-8-yl]acetic acid.

Molecular Properties

Compound Name(2R)-2-acetamido-2-[(8R,11S,14R)-14-[[(2R)-2-amino-4-methylpentanoyl]amino]-11-benzyl-5-hydroxy-4-methoxy-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-8-yl]acetic acid
PubChem CID11846454
Molecular FormulaC36H42N6O11
Molecular Weight734.76 g/mol
Exact Mass734.29
IUPAC Name(2R)-2-acetamido-2-[(8R,11S,14R)-14-[[(2R)-2-amino-4-methylpentanoyl]amino]-11-benzyl-5-hydroxy-4-methoxy-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-8-yl]acetic acid
SMILESCOc1c(O)cc2cc1Oc1ccc(cc1[N+](=O)[O-])C[C@@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@@H](NC(C)=O)C(=O)O
InChIInChI=1S/C36H42N6O11/c1-18(2)12-23(37)33(45)39-25-14-21-10-11-28(26(15-21)42(50)51)53-29-17-22(16-27(44)32(29)52-4)30(31(36(48)49)38-19(3)43)41-35(47)24(40-34(25)46)13-20-8-6-5-7-9-20/h5-11,15-18,23-25,30-31,44H,12-14,37H2,1-4H3,(H,38,43)(H,39,45)(H,40,46)(H,41,47)(H,48,49)/t23-,24+,25-,30-,31-/m1/s1
InChIKeyXFQXHVUZGVJWDV-OWNMZICASA-N
XLogP1.99
TPSA261.55 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.76
LogP ≤ 51.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-acetamido-2-[(8R,11S,14R)-14-[[(2R)-2-amino-4-methylpentanoyl]amino]-11-benzyl-5-hydroxy-4-methoxy-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-8-yl]acetic acid?
The IUPAC name of (2R)-2-acetamido-2-[(8R,11S,14R)-14-[[(2R)-2-amino-4-methylpentanoyl]amino]-11-benzyl-5-hydroxy-4-methoxy-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-8-yl]acetic acid (CID 11846454) is (2R)-2-acetamido-2-[(8R,11S,14R)-14-[[(2R)-2-amino-4-methylpentanoyl]amino]-11-benzyl-5-hydroxy-4-methoxy-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-8-yl]acetic acid.
What is the SMILES notation for (2R)-2-acetamido-2-[(8R,11S,14R)-14-[[(2R)-2-amino-4-methylpentanoyl]amino]-11-benzyl-5-hydroxy-4-methoxy-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-8-yl]acetic acid?
The canonical SMILES for (2R)-2-acetamido-2-[(8R,11S,14R)-14-[[(2R)-2-amino-4-methylpentanoyl]amino]-11-benzyl-5-hydroxy-4-methoxy-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-8-yl]acetic acid is COc1c(O)cc2cc1Oc1ccc(cc1[N+](=O)[O-])C[C@@H](NC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]2[C@@H](NC(C)=O)C(=O)O.
What is the InChIKey of (2R)-2-acetamido-2-[(8R,11S,14R)-14-[[(2R)-2-amino-4-methylpentanoyl]amino]-11-benzyl-5-hydroxy-4-methoxy-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-8-yl]acetic acid?
The InChIKey is XFQXHVUZGVJWDV-OWNMZICASA-N. The full InChI is InChI=1S/C36H42N6O11/c1-18(2)12-23(37)33(45)39-25-14-21-10-11-28(26(15-21)42(50)51)53-29-17-22(16-27(44)32(29)52-4)30(31(36(48)49)38-19(3)43)41-35(47)24(40-34(25)46)13-20-8-6-5-7-9-20/h5-11,15-18,23-25,30-31,44H,12-14,37H2,1-4H3,(H,38,43)(H,39,45)(H,40,46)(H,41,47)(H,48,49)/t23-,24+,25-,30-,31-/m1/s1.
What are the key properties of (2R)-2-acetamido-2-[(8R,11S,14R)-14-[[(2R)-2-amino-4-methylpentanoyl]amino]-11-benzyl-5-hydroxy-4-methoxy-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-8-yl]acetic acid?
(2R)-2-acetamido-2-[(8R,11S,14R)-14-[[(2R)-2-amino-4-methylpentanoyl]amino]-11-benzyl-5-hydroxy-4-methoxy-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-8-yl]acetic acid has a molecular weight of 734.76 g/mol, XLogP of 1.99, 11 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-acetamido-2-[(8R,11S,14R)-14-[[(2R)-2-amino-4-methylpentanoyl]amino]-11-benzyl-5-hydroxy-4-methoxy-18-nitro-10,13-dioxo-2-oxa-9,12-diazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-8-yl]acetic acid is sourced from PubChem (CID 11846454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).